2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid

C15H22N2O3 — CID 82012634

IUPAC2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
SMILESCC(CN)CCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(10-16)7-8-14(18)17-13(15(19)20)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMRRJPKTYDDZJG-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.17
Rot. Bonds8

About 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid

2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid (PubChem CID 82012634) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
PubChem CID82012634
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
SMILESCC(CN)CCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(10-16)7-8-14(18)17-13(15(19)20)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMRRJPKTYDDZJG-UHFFFAOYSA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10180447
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
(2S)-2-[(5-amino-4-methylpentanoyl)amino]butanoic acid
CID 82689262
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 104902040
2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82010708
(2R)-2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82012413
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid (CID 82012634) is 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid is CC(CN)CCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is DMRRJPKTYDDZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(10-16)7-8-14(18)17-13(15(19)20)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid?
2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 82012634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).