2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid

C23H26N2O7 — CID 130431957

IUPAC2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C23H26N2O7/c1-23(2,3)32-22(30)25-18(13-19(26)31-14-15-9-5-4-6-10-15)20(27)24-17-12-8-7-11-16(17)21(28)29/h4-12,18H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeyVOYSOAAMBALMFZ-SFHVURJKSA-N
MW442.47 g/mol
LogP3.35
Rot. Bonds8

About 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid (PubChem CID 130431957) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
PubChem CID130431957
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C23H26N2O7/c1-23(2,3)32-22(30)25-18(13-19(26)31-14-15-9-5-4-6-10-15)20(27)24-17-12-8-7-11-16(17)21(28)29/h4-12,18H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeyVOYSOAAMBALMFZ-SFHVURJKSA-N
XLogP3.35
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 10552473
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate
CID 18341479
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid (CID 130431957) is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid?
The InChIKey is VOYSOAAMBALMFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-23(2,3)32-22(30)25-18(13-19(26)31-14-15-9-5-4-6-10-15)20(27)24-17-12-8-7-11-16(17)21(28)29/h4-12,18H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid?
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid has a molecular weight of 442.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 130431957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).