(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid

C17H25NO3 — CID 119362028

IUPAC(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
SMILESCCC(CC(=O)N[C@@H](CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-13(14-8-6-5-7-9-14)11-16(19)18-15(17(20)21)10-12(2)3/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1
InChIKeyOFHPBKNSKKXBLN-WUJWULDRSA-N
MW291.39 g/mol
LogP3.19
Rot. Bonds8

About (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid

(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid (PubChem CID 119362028) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
PubChem CID119362028
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
SMILESCCC(CC(=O)N[C@@H](CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-13(14-8-6-5-7-9-14)11-16(19)18-15(17(20)21)10-12(2)3/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1
InChIKeyOFHPBKNSKKXBLN-WUJWULDRSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-phenylpentanoylamino)propanoic acid
CID 119238309
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119363670
(2S)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119361300
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
2-methyl-3-(3-phenylpentanoylamino)propanoic acid
CID 119237250
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid (CID 119362028) is (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid is CCC(CC(=O)N[C@@H](CC(C)C)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid?
The InChIKey is OFHPBKNSKKXBLN-WUJWULDRSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-13(14-8-6-5-7-9-14)11-16(19)18-15(17(20)21)10-12(2)3/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid?
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid is sourced from PubChem (CID 119362028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).