(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid

C15H21NO3 — CID 114028706

IUPAC(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)9-13(15(18)19)16-14(17)11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1
InChIKeyLLWHTIWXFIAKQS-YUZLPWPTSA-N
MW263.34 g/mol
LogP2.41
Rot. Bonds6

About (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid

(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid (PubChem CID 114028706) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
PubChem CID114028706
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)9-13(15(18)19)16-14(17)11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1
InChIKeyLLWHTIWXFIAKQS-YUZLPWPTSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 124682644
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5,5-diphenylpentanoyl]amino]-4-methylpentanoic acid
CID 51356563
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2R)-4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 104591974
4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 103994328
(2S)-2-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 92978612
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid (CID 114028706) is (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)C(C)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid?
The InChIKey is LLWHTIWXFIAKQS-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)9-13(15(18)19)16-14(17)11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid?
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid is sourced from PubChem (CID 114028706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).