(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C16H21NO6 — CID 66587525

IUPAC(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-11(2)9-22-14(18)8-13(15(19)20)17-16(21)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,19,20)/t13-/m1/s1
InChIKeyWNARJDRUISEQDN-CYBMUJFWSA-N
MW323.34 g/mol
LogP1.96
Rot. Bonds8

About (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 66587525) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID66587525
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-11(2)9-22-14(18)8-13(15(19)20)17-16(21)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,19,20)/t13-/m1/s1
InChIKeyWNARJDRUISEQDN-CYBMUJFWSA-N
XLogP1.96
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
CID 91066974
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 66587525) is (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C)COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is WNARJDRUISEQDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO6/c1-11(2)9-22-14(18)8-13(15(19)20)17-16(21)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 323.34 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 66587525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).