2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C13H24N4O5S — CID 18294294

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O5S/c1-3-7(2)11(14)13(22)15-4-9(18)17-8(6-23)12(21)16-5-10(19)20/h7-8,11,23H,3-6,14H2,1-2H3,(H,15,22)(H,16,21)(H,17,18)(H,19,20)
InChIKeyQZDCJOYTHXPRPC-UHFFFAOYSA-N
MW348.43 g/mol
LogP-1.91
Rot. Bonds10

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 18294294) has the molecular formula C13H24N4O5S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID18294294
Molecular FormulaC13H24N4O5S
Molecular Weight348.43 g/mol
Exact Mass348.15
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O5S/c1-3-7(2)11(14)13(22)15-4-9(18)17-8(6-23)12(21)16-5-10(19)20/h7-8,11,23H,3-6,14H2,1-2H3,(H,15,22)(H,16,21)(H,17,18)(H,19,20)
InChIKeyQZDCJOYTHXPRPC-UHFFFAOYSA-N
XLogP-1.91
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18295545
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18501546
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18294298
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 145456149
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18502355
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18502529
(2S)-2-amino-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 61173876
(2S)-5-amino-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145456145
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18501869
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18297703
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18748076

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 18294294) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is CCC(C)C(N)C(=O)NCC(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is QZDCJOYTHXPRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O5S/c1-3-7(2)11(14)13(22)15-4-9(18)17-8(6-23)12(21)16-5-10(19)20/h7-8,11,23H,3-6,14H2,1-2H3,(H,15,22)(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 348.43 g/mol, XLogP of -1.91, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18294294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).