sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate

C20H22NNaO4 — CID 102146078

IUPACsodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C20H23NO4.Na/c1-20(2,3)25-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15;/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23);/q;+1/p-1/t17-;/m0./s1
InChIKeyGVKMBPSKXONGAQ-LMOVPXPDSA-M
MW363.39 g/mol
LogP-0.46
Rot. Bonds5

About sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate

sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate (PubChem CID 102146078) has the molecular formula C20H22NNaO4 and a molecular weight of 363.39 g/mol. Its IUPAC name is sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
PubChem CID102146078
Molecular FormulaC20H22NNaO4
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Namesodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C20H23NO4.Na/c1-20(2,3)25-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15;/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23);/q;+1/p-1/t17-;/m0./s1
InChIKeyGVKMBPSKXONGAQ-LMOVPXPDSA-M
XLogP-0.46
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
(2S)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7263171
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 7009122

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate (CID 102146078) is sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
The InChIKey is GVKMBPSKXONGAQ-LMOVPXPDSA-M. The full InChI is InChI=1S/C20H23NO4.Na/c1-20(2,3)25-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15;/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23);/q;+1/p-1/t17-;/m0./s1.
What are the key properties of sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate?
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate has a molecular weight of 363.39 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 102146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).