3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid

C15H21NO4 — CID 21277688

IUPAC3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
SMILESCC(NC(CCc1ccccc1)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(14(17)18)13(16-11(2)15(19)20)9-8-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWRCZJBQYTCAVAX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.77
Rot. Bonds8

About 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid

3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid (PubChem CID 21277688) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
PubChem CID21277688
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
SMILESCC(NC(CCc1ccccc1)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(14(17)18)13(16-11(2)15(19)20)9-8-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWRCZJBQYTCAVAX-UHFFFAOYSA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459
2-methyl-4-phenylbutanoic acid
CID 66896591
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
2-(1,3-diphenylpropylamino)propanamide
CID 70078545
(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10048889
(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 10411698

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid?
The IUPAC name of 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid (CID 21277688) is 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid is CC(NC(CCc1ccccc1)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid?
The InChIKey is WRCZJBQYTCAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(14(17)18)13(16-11(2)15(19)20)9-8-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid?
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 21277688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).