2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C18H27N3O4S — CID 18220007

IUPAC2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C18H27N3O4S/c1-3-11(2)15(18(24)25)21-17(23)14(20-16(22)13(19)10-26)9-12-7-5-4-6-8-12/h4-8,11,13-15,26H,3,9-10,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyMFMDKTLJCUBQIC-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.59
Rot. Bonds10

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

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18220007) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID18220007
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C18H27N3O4S/c1-3-11(2)15(18(24)25)21-17(23)14(20-16(22)13(19)10-26)9-12-7-5-4-6-8-12/h4-8,11,13-15,26H,3,9-10,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyMFMDKTLJCUBQIC-UHFFFAOYSA-N
XLogP0.59
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.59
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-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18260740
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18259857
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18259802
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 22653944
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18502471
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19955261
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247970
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18219234
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19998808
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18261996
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18256674

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 18220007) is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is MFMDKTLJCUBQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-3-11(2)15(18(24)25)21-17(23)14(20-16(22)13(19)10-26)9-12-7-5-4-6-8-12/h4-8,11,13-15,26H,3,9-10,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 381.50 g/mol, XLogP of 0.59, 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-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18220007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).