(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid

C20H24N2O4 — CID 68802439

IUPAC(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid
SMILESC[C@H](Nc1cccc(-c2ccccc2)c1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H24N2O4/c1-13(18(23)24)21-16-12-8-11-15(14-9-6-5-7-10-14)17(16)22-19(25)26-20(2,3)4/h5-13,21H,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyQAWFNULIQDLVSZ-ZDUSSCGKSA-N
MW356.42 g/mol
LogP4.59
Rot. Bonds5

About (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid

(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid (PubChem CID 68802439) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid
PubChem CID68802439
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid
SMILESC[C@H](Nc1cccc(-c2ccccc2)c1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H24N2O4/c1-13(18(23)24)21-16-12-8-11-15(14-9-6-5-7-10-14)17(16)22-19(25)26-20(2,3)4/h5-13,21H,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyQAWFNULIQDLVSZ-ZDUSSCGKSA-N
XLogP4.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-phenylanilino)propanoate
CID 54941069
(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 154196971
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
CID 113269142
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid?
The IUPAC name of (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid (CID 68802439) is (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid is C[C@H](Nc1cccc(-c2ccccc2)c1NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid?
The InChIKey is QAWFNULIQDLVSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(18(23)24)21-16-12-8-11-15(14-9-6-5-7-10-14)17(16)22-19(25)26-20(2,3)4/h5-13,21H,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid?
(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid is sourced from PubChem (CID 68802439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).