3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C21H24ClNO4 — CID 171066402

IUPAC3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)27-20(26)23(12-11-19(24)25)14-15-9-10-17(18(22)13-15)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)
InChIKeyPNBTVPXKFKWFJR-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.22
Rot. Bonds6

About 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 171066402) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID171066402
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)27-20(26)23(12-11-19(24)25)14-15-9-10-17(18(22)13-15)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)
InChIKeyPNBTVPXKFKWFJR-UHFFFAOYSA-N
XLogP5.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate
CID 171066618
6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066356
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
CID 171067756
methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate
CID 171066249
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
CID 91549519
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
CID 67165981
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 171066402) is 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is PNBTVPXKFKWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-21(2,3)27-20(26)23(12-11-19(24)25)14-15-9-10-17(18(22)13-15)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,25).
What are the key properties of 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 389.88 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 171066402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).