(2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid

C18H30N8O12S2 — CID 10817562

IUPAC(2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid
SMILESN[C@@H](CNC(=O)N[C@@H](CSSC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H30N8O12S2/c19-7(15(33)34)1-23-17(37)25-9(13(31)21-3-11(27)28)5-39-40-6-10(14(32)22-4-12(29)30)26-18(38)24-2-8(20)16(35)36/h7-10H,1-6,19-20H2,(H,21,31)(H,22,32)(H,27,28)(H,29,30)(H,33,34)(H,35,36)(H2,23,25,37)(H2,24,26,38)/t7-,8-,9-,10-/m0/s1
InChIKeyKARCMNVXNKUQGF-XKNYDFJKSA-N
MW614.62 g/mol
LogP-5.07
Rot. Bonds19

About (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid

(2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid (PubChem CID 10817562) has the molecular formula C18H30N8O12S2 and a molecular weight of 614.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid
PubChem CID10817562
Molecular FormulaC18H30N8O12S2
Molecular Weight614.62 g/mol
Exact Mass614.14
IUPAC Name(2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid
SMILESN[C@@H](CNC(=O)N[C@@H](CSSC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C18H30N8O12S2/c19-7(15(33)34)1-23-17(37)25-9(13(31)21-3-11(27)28)5-39-40-6-10(14(32)22-4-12(29)30)26-18(38)24-2-8(20)16(35)36/h7-10H,1-6,19-20H2,(H,21,31)(H,22,32)(H,27,28)(H,29,30)(H,33,34)(H,35,36)(H2,23,25,37)(H2,24,26,38)/t7-,8-,9-,10-/m0/s1
InChIKeyKARCMNVXNKUQGF-XKNYDFJKSA-N
XLogP-5.07
TPSA341.70 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 5-5.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid
CID 10638501
((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid
CID 333293
(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid
CID 147905197
(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid
CID 153389261
(2R,2'R)-3,3'-disulfanediylbis(2-((S)-2-aminopropanamido)propanoic acid)
CID 87403765
(H-Gly-Cys-OH)2
CID 88519445
N-(2-Amino-3-((2-amino-3-((1-carboxyethyl)amino)-3-oxopropyl)dithio)propanoyl)alanine
CID 333292
(H-Cys-Gly-OH)2
CID 90476451
3,3'-Disulfanediylbis[2-(2-aminoacetamido)propanoic acid]
CID 306126
Gly-Cys-Gly-Gly-Gly-Cys-Gly
CID 102355585
N,N'-diglycyl-l-cystine dihydrate
CID 129655674
Gly-Cys-Gly-Cys-Cys
CID 134824593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid (CID 10817562) is (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid is N[C@@H](CNC(=O)N[C@@H](CSSC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is KARCMNVXNKUQGF-XKNYDFJKSA-N. The full InChI is InChI=1S/C18H30N8O12S2/c19-7(15(33)34)1-23-17(37)25-9(13(31)21-3-11(27)28)5-39-40-6-10(14(32)22-4-12(29)30)26-18(38)24-2-8(20)16(35)36/h7-10H,1-6,19-20H2,(H,21,31)(H,22,32)(H,27,28)(H,29,30)(H,33,34)(H,35,36)(H2,23,25,37)(H2,24,26,38)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
(2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 614.62 g/mol, XLogP of -5.07, 19 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 10817562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).