5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid

C13H21ClN2O5S2 — CID 130453319

IUPAC5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid
SMILESCC(=O)C(N)CSSCC(NC(=O)CCC(C)C(=O)O)C(=O)Cl
InChIInChI=1S/C13H21ClN2O5S2/c1-7(13(20)21)3-4-11(18)16-10(12(14)19)6-23-22-5-9(15)8(2)17/h7,9-10H,3-6,15H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyYKHSUORRHMOUAN-UHFFFAOYSA-N
MW384.91 g/mol
LogP1.04
Rot. Bonds12

About 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid

5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid (PubChem CID 130453319) has the molecular formula C13H21ClN2O5S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid
PubChem CID130453319
Molecular FormulaC13H21ClN2O5S2
Molecular Weight384.91 g/mol
Exact Mass384.06
IUPAC Name5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid
SMILESCC(=O)C(N)CSSCC(NC(=O)CCC(C)C(=O)O)C(=O)Cl
InChIInChI=1S/C13H21ClN2O5S2/c1-7(13(20)21)3-4-11(18)16-10(12(14)19)6-23-22-5-9(15)8(2)17/h7,9-10H,3-6,15H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyYKHSUORRHMOUAN-UHFFFAOYSA-N
XLogP1.04
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
CID 170171957
CID 170171957
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
CID 87657757
(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
2-[(4-amino-5-oxohexanoyl)amino]butanedioic acid
CID 58892230
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
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
(2R)-2-amino-3-[[(2S)-2-amino-3-chloro-3-oxopropyl]disulfanyl]propanoic acid
CID 142758437
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid (CID 130453319) is 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid is CC(=O)C(N)CSSCC(NC(=O)CCC(C)C(=O)O)C(=O)Cl.
What is the InChIKey of 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid?
The InChIKey is YKHSUORRHMOUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O5S2/c1-7(13(20)21)3-4-11(18)16-10(12(14)19)6-23-22-5-9(15)8(2)17/h7,9-10H,3-6,15H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid?
5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid has a molecular weight of 384.91 g/mol, XLogP of 1.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 130453319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).