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

C20H22N2O5 — CID 172731528

IUPAC4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-20(2,3)27-19(26)22-16(13-7-5-4-6-8-13)17(23)21-15-11-9-14(10-12-15)18(24)25/h4-12,16H,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyHVZOYNJFEJZVLV-INIZCTEOSA-N
MW370.41 g/mol
LogP3.59
Rot. Bonds5

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

4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid (PubChem CID 172731528) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
PubChem CID172731528
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-20(2,3)27-19(26)22-16(13-7-5-4-6-8-13)17(23)21-15-11-9-14(10-12-15)18(24)25/h4-12,16H,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyHVZOYNJFEJZVLV-INIZCTEOSA-N
XLogP3.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611
tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 156565273
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate
CID 153313572
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid (CID 172731528) is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid?
The InChIKey is HVZOYNJFEJZVLV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20(2,3)27-19(26)22-16(13-7-5-4-6-8-13)17(23)21-15-11-9-14(10-12-15)18(24)25/h4-12,16H,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid?
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 172731528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).