(2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid

C15H21NO3 — CID 15598725

IUPAC(2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(2)14(15(18)19)16-13(17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyRZZZYSKQUMUZSR-AWEZNQCLSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds7

About (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid

(2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid (PubChem CID 15598725) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid
PubChem CID15598725
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(2)14(15(18)19)16-13(17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyRZZZYSKQUMUZSR-AWEZNQCLSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid (CID 15598725) is (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid is CC(C)[C@H](NC(=O)CCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid?
The InChIKey is RZZZYSKQUMUZSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)14(15(18)19)16-13(17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,16,17)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid?
(2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(4-phenylbutanoylamino)butanoic acid is sourced from PubChem (CID 15598725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).