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

C15H26N4O7S — CID 18258541

IUPAC3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H26N4O7S/c1-7(2)3-9(18-13(24)8(16)6-27)15(26)19-10(4-11(20)21)14(25)17-5-12(22)23/h7-10,27H,3-6,16H2,1-2H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23)
InChIKeyZOQAPJWWKUOCLD-UHFFFAOYSA-N
MW406.46 g/mol
LogP-2.07
Rot. Bonds12

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

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18258541) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID18258541
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H26N4O7S/c1-7(2)3-9(18-13(24)8(16)6-27)15(26)19-10(4-11(20)21)14(25)17-5-12(22)23/h7-10,27H,3-6,16H2,1-2H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23)
InChIKeyZOQAPJWWKUOCLD-UHFFFAOYSA-N
XLogP-2.07
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 5-2.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22703730
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18256150
4-amino-5-[[1-[[1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19602387
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18258534
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18258741
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 145457797
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18258777
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18306354
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 11763190
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18254533
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18236598

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18258541) is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is ZOQAPJWWKUOCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-7(2)3-9(18-13(24)8(16)6-27)15(26)19-10(4-11(20)21)14(25)17-5-12(22)23/h7-10,27H,3-6,16H2,1-2H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23).
What are the key properties of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 406.46 g/mol, XLogP of -2.07, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18258541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).