(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid

C20H23NO4 — CID 156758866

IUPAC(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
SMILESCC(C)(c1ccccc1)[C@@H](CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-20(2,16-11-7-4-8-12-16)17(18(22)23)13-21-19(24)25-14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyRIOOJOBZRAPLAR-KRWDZBQOSA-N
MW341.41 g/mol
LogP3.59
Rot. Bonds7

About (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid

(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid (PubChem CID 156758866) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
PubChem CID156758866
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
SMILESCC(C)(c1ccccc1)[C@@H](CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-20(2,16-11-7-4-8-12-16)17(18(22)23)13-21-19(24)25-14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyRIOOJOBZRAPLAR-KRWDZBQOSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl N-[(2R)-2-(propan-2-ylamino)propyl]carbamate
CID 69087591
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid?
The IUPAC name of (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid (CID 156758866) is (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid?
The canonical SMILES for (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid is CC(C)(c1ccccc1)[C@@H](CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid?
The InChIKey is RIOOJOBZRAPLAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,16-11-7-4-8-12-16)17(18(22)23)13-21-19(24)25-14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid?
(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid is sourced from PubChem (CID 156758866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).