2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

C14H27N3O4S2 — CID 18222760

IUPAC2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4S2/c1-8(2)6-10(14(20)21)16-13(19)11(7-22)17-12(18)9(15)4-5-23-3/h8-11,22H,4-7,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPTYVBBNIAQWUFV-UHFFFAOYSA-N
MW365.52 g/mol
LogP0.10
Rot. Bonds11

About 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18222760) has the molecular formula C14H27N3O4S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID18222760
Molecular FormulaC14H27N3O4S2
Molecular Weight365.52 g/mol
Exact Mass365.14
IUPAC Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4S2/c1-8(2)6-10(14(20)21)16-13(19)11(7-22)17-12(18)9(15)4-5-23-3/h8-11,22H,4-7,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPTYVBBNIAQWUFV-UHFFFAOYSA-N
XLogP0.10
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997605
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18311529
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18312069
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18312029
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18258724
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18312045
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18312841
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 19997612
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19997610
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258726
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18222872

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (CID 18222760) is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is CSCCC(N)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is PTYVBBNIAQWUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4S2/c1-8(2)6-10(14(20)21)16-13(19)11(7-22)17-12(18)9(15)4-5-23-3/h8-11,22H,4-7,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 365.52 g/mol, XLogP of 0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18222760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).