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

C15H29N3O4S — CID 18222055

IUPAC2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C15H29N3O4S/c1-5-9(4)12(15(21)22)18-14(20)11(7-23)17-13(19)10(16)6-8(2)3/h8-12,23H,5-7,16H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyPPTAQBNUFKTJKA-UHFFFAOYSA-N
MW347.48 g/mol
LogP0.39
Rot. Bonds10

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

2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18222055) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID18222055
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C15H29N3O4S/c1-5-9(4)12(15(21)22)18-14(20)11(7-23)17-13(19)10(16)6-8(2)3/h8-12,23H,5-7,16H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyPPTAQBNUFKTJKA-UHFFFAOYSA-N
XLogP0.39
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18250585
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18300641
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18256271
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 22706123
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]propanoylamino]-3-methylpentanoic acid
CID 18258483
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18256410
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22704548
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18264136
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22706243

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (CID 18222055) is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is PPTAQBNUFKTJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-5-9(4)12(15(21)22)18-14(20)11(7-23)17-13(19)10(16)6-8(2)3/h8-12,23H,5-7,16H2,1-4H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 347.48 g/mol, XLogP of 0.39, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18222055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).