(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid

C15H21NO4 — CID 14730227

IUPAC(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
SMILESCC[C@@H](C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-4-11(2)13(14(17)18)16(3)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyQUMDFJSXQJTNDA-YPMHNXCESA-N
MW279.34 g/mol
LogP2.75
Rot. Bonds6

About (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid

(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid (PubChem CID 14730227) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
PubChem CID14730227
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
SMILESCC[C@@H](C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-4-11(2)13(14(17)18)16(3)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyQUMDFJSXQJTNDA-YPMHNXCESA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
CID 50900716
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
CID 10590691
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 155059765
benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 154682371

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid (CID 14730227) is (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid is CC[C@@H](C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid?
The InChIKey is QUMDFJSXQJTNDA-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-11(2)13(14(17)18)16(3)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid?
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid is sourced from PubChem (CID 14730227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).