(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid

C14H21N3O10S2 — CID 90195833

IUPAC(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CSSCCOC=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H21N3O10S2/c15-7(12(21)22)3-10(19)16-8(13(23)24)4-11(20)17-9(14(25)26)5-29-28-2-1-27-6-18/h6-9H,1-5,15H2,(H,16,19)(H,17,20)(H,21,22)(H,23,24)(H,25,26)/t7-,8-,9-/m0/s1
InChIKeyDRBVDJNHRAVGBA-CIUDSAMLSA-N
MW455.47 g/mol
LogP-2.13
Rot. Bonds16

About (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid

(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 90195833) has the molecular formula C14H21N3O10S2 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID90195833
Molecular FormulaC14H21N3O10S2
Molecular Weight455.47 g/mol
Exact Mass455.07
IUPAC Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CSSCCOC=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H21N3O10S2/c15-7(12(21)22)3-10(19)16-8(13(23)24)4-11(20)17-9(14(25)26)5-29-28-2-1-27-6-18/h6-9H,1-5,15H2,(H,16,19)(H,17,20)(H,21,22)(H,23,24)(H,25,26)/t7-,8-,9-/m0/s1
InChIKeyDRBVDJNHRAVGBA-CIUDSAMLSA-N
XLogP-2.13
TPSA222.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid
CID 90175777
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
CID 87795061
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
CID 170171957
CID 170171957
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 102393005
(5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
CID 157076112
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
CID 21490626
2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid
CID 23088926
(2R)-2-amino-4-formamido-4-oxobutanoic acid
CID 131868745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 90195833) is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CSSCCOC=O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is DRBVDJNHRAVGBA-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H21N3O10S2/c15-7(12(21)22)3-10(19)16-8(13(23)24)4-11(20)17-9(14(25)26)5-29-28-2-1-27-6-18/h6-9H,1-5,15H2,(H,16,19)(H,17,20)(H,21,22)(H,23,24)(H,25,26)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 455.47 g/mol, XLogP of -2.13, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90195833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).