2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C19H25N3O7S — CID 131838890

IUPAC2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSC(CC=O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)
InChIKeyOOFSDLPAAPKBNR-UHFFFAOYSA-N
MW439.49 g/mol
LogP-0.07
Rot. Bonds14

About 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 131838890) has the molecular formula C19H25N3O7S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID131838890
Molecular FormulaC19H25N3O7S
Molecular Weight439.49 g/mol
Exact Mass439.14
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSC(CC=O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)
InChIKeyOOFSDLPAAPKBNR-UHFFFAOYSA-N
XLogP-0.07
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[1-(carboxymethylamino)-3-(2-hydroxy-2-methyl-3-oxo-1-phenylbutyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131837537
(2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4,4,4-trifluoro-2-methyl-3-oxo-1-phenylbutyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 24876487
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
(2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175355403
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71749314
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 170443409
2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131837538
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 131838890) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSC(CC=O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OOFSDLPAAPKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 439.49 g/mol, XLogP of -0.07, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131838890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).