benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C24H23ClN2O4 — CID 141301976

IUPACbenzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESNc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C24H23ClN2O4/c25-20-13-19(11-12-21(20)26)14-22(23(28)30-15-17-7-3-1-4-8-17)27-24(29)31-16-18-9-5-2-6-10-18/h1-13,22H,14-16,26H2,(H,27,29)
InChIKeyNGCLXOSOKJULFL-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.50
Rot. Bonds8

About benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 141301976) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID141301976
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Namebenzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESNc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1Cl
InChIInChI=1S/C24H23ClN2O4/c25-20-13-19(11-12-21(20)26)14-22(23(28)30-15-17-7-3-1-4-8-17)27-24(29)31-16-18-9-5-2-6-10-18/h1-13,22H,14-16,26H2,(H,27,29)
InChIKeyNGCLXOSOKJULFL-UHFFFAOYSA-N
XLogP4.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 141301976) is benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is Nc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1Cl.
What is the InChIKey of benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NGCLXOSOKJULFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c25-20-13-19(11-12-21(20)26)14-22(23(28)30-15-17-7-3-1-4-8-17)27-24(29)31-16-18-9-5-2-6-10-18/h1-13,22H,14-16,26H2,(H,27,29).
What are the key properties of benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 438.91 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 141301976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).