2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one

C32H64N8O12S8 — CID 159352982

IUPAC2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
SMILESCC(=O)C(N)CSSCC(N)C(C)=O.CNC(CSSCC(NC)C(=O)O)C(=O)O.CNC(CSSCC(NC)C(C)=O)C(C)=O.NC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O2S2.C8H16N2O4S2.C8H16N2O2S2.C6H12N2O4S2/c1-7(13)9(11-3)5-15-16-6-10(12-4)8(2)14;1-9-5(7(11)12)3-15-16-4-6(10-2)8(13)14;1-5(11)7(9)3-13-14-4-8(10)6(2)12;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h9-12H,5-6H2,1-4H3;5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14);7-8H,3-4,9-10H2,1-2H3;3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyLHOHKLFTLBSRMW-UHFFFAOYSA-N
MW1009.44 g/mol
LogP-0.17
Rot. Bonds32

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one (PubChem CID 159352982) has the molecular formula C32H64N8O12S8 and a molecular weight of 1009.44 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one.

Molecular Properties

Compound Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
PubChem CID159352982
Molecular FormulaC32H64N8O12S8
Molecular Weight1009.44 g/mol
Exact Mass1008.24
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
SMILESCC(=O)C(N)CSSCC(N)C(C)=O.CNC(CSSCC(NC)C(=O)O)C(=O)O.CNC(CSSCC(NC)C(C)=O)C(C)=O.NC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O2S2.C8H16N2O4S2.C8H16N2O2S2.C6H12N2O4S2/c1-7(13)9(11-3)5-15-16-6-10(12-4)8(2)14;1-9-5(7(11)12)3-15-16-4-6(10-2)8(13)14;1-5(11)7(9)3-13-14-4-8(10)6(2)12;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h9-12H,5-6H2,1-4H3;5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14);7-8H,3-4,9-10H2,1-2H3;3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyLHOHKLFTLBSRMW-UHFFFAOYSA-N
XLogP-0.17
TPSA369.68 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791
CID 170171957
CID 170171957
(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
CID 170273125
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
CID 21490626
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
CID 91008719
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-6-amino-2-(methylamino)-7-oxooctanoic acid
CID 87407162
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one?
The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one (CID 159352982) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one.
What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one?
The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one is CC(=O)C(N)CSSCC(N)C(C)=O.CNC(CSSCC(NC)C(=O)O)C(=O)O.CNC(CSSCC(NC)C(C)=O)C(C)=O.NC(CSSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one?
The InChIKey is LHOHKLFTLBSRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S2.C8H16N2O4S2.C8H16N2O2S2.C6H12N2O4S2/c1-7(13)9(11-3)5-15-16-6-10(12-4)8(2)14;1-9-5(7(11)12)3-15-16-4-6(10-2)8(13)14;1-5(11)7(9)3-13-14-4-8(10)6(2)12;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h9-12H,5-6H2,1-4H3;5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14);7-8H,3-4,9-10H2,1-2H3;3-4H,1-2,7-8H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one?
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one has a molecular weight of 1009.44 g/mol, XLogP of -0.17, 32 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one is sourced from PubChem (CID 159352982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).