(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid

C15H21NO3 — CID 18392513

IUPAC(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid
SMILESCC[C@@](C)(C(=O)O)N(C)C(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-4-15(2,14(18)19)16(3)13(17)11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyHXGNPOMKBUTMSF-HNNXBMFYSA-N
MW263.34 g/mol
LogP2.33
Rot. Bonds6

About (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid

(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid (PubChem CID 18392513) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid
PubChem CID18392513
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid
SMILESCC[C@@](C)(C(=O)O)N(C)C(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-4-15(2,14(18)19)16(3)13(17)11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyHXGNPOMKBUTMSF-HNNXBMFYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-phenylpropanamide
CID 79668144
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 91206478
N-(2-bromopropyl)-N-methyl-3-phenylpropanamide
CID 80666025
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid
CID 70340721
2-methyl-2-[methyl-(2-phenylacetyl)amino]propanoic acid
CID 62818448
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 114992824
N-methyl-3-phenyl-N-(3-phenylcyclobutyl)propanamide
CID 166696391
N-chloro-N-methoxy-3-phenylpropanamide
CID 10443211
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid (CID 18392513) is (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid is CC[C@@](C)(C(=O)O)N(C)C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid?
The InChIKey is HXGNPOMKBUTMSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-15(2,14(18)19)16(3)13(17)11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid?
(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 18392513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).