(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid

C14H19NO4 — CID 91182663

IUPAC(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(14(2,3)12(16)17)15-13(18)19-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyIMVKVJVZZCCADX-JTQLQIEISA-N
MW265.31 g/mol
LogP2.41
Rot. Bonds5

About (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 91182663) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID91182663
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(14(2,3)12(16)17)15-13(18)19-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyIMVKVJVZZCCADX-JTQLQIEISA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate
CID 71773534
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid (CID 91182663) is (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is IMVKVJVZZCCADX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(14(2,3)12(16)17)15-13(18)19-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.41, 5 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-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 91182663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).