(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid

C19H21NO4 — CID 124868117

IUPAC(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C(=O)O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-19(2,17(21)22)16(15-11-7-4-8-12-15)20-18(23)24-13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyDLZKRIOITNHCFC-INIZCTEOSA-N
MW327.38 g/mol
LogP3.76
Rot. Bonds6

About (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid

(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 124868117) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID124868117
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C(=O)O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-19(2,17(21)22)16(15-11-7-4-8-12-15)20-18(23)24-13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyDLZKRIOITNHCFC-INIZCTEOSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 73441193
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate
CID 56599637
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid (CID 124868117) is (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C(=O)O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is DLZKRIOITNHCFC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,17(21)22)16(15-11-7-4-8-12-15)20-18(23)24-13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid?
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 124868117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).