4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C16H28N4O7S — CID 18258182

IUPAC4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C16H28N4O7S/c1-3-8(2)13(20-14(25)9(17)7-28)16(27)19-10(4-5-11(21)22)15(26)18-6-12(23)24/h8-10,13,28H,3-7,17H2,1-2H3,(H,18,26)(H,19,27)(H,20,25)(H,21,22)(H,23,24)
InChIKeyDMJFCBMQZUWTRR-UHFFFAOYSA-N
MW420.49 g/mol
LogP-1.68
Rot. Bonds13

About 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18258182) has the molecular formula C16H28N4O7S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID18258182
Molecular FormulaC16H28N4O7S
Molecular Weight420.49 g/mol
Exact Mass420.17
IUPAC Name4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C16H28N4O7S/c1-3-8(2)13(20-14(25)9(17)7-28)16(27)19-10(4-5-11(21)22)15(26)18-6-12(23)24/h8-10,13,28H,3-7,17H2,1-2H3,(H,18,26)(H,19,27)(H,20,25)(H,21,22)(H,23,24)
InChIKeyDMJFCBMQZUWTRR-UHFFFAOYSA-N
XLogP-1.68
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 5-1.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-[[3-carboxy-1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263837
4-amino-5-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266053
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18258300
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18259458
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18254594
2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 10240255
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312424
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18255071
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18256690
(4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 10122855
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18479349
5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18258201

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18258182) is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CCC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is DMJFCBMQZUWTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7S/c1-3-8(2)13(20-14(25)9(17)7-28)16(27)19-10(4-5-11(21)22)15(26)18-6-12(23)24/h8-10,13,28H,3-7,17H2,1-2H3,(H,18,26)(H,19,27)(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 420.49 g/mol, XLogP of -1.68, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18258182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).