(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C24H22ClNO4 — CID 2382555

IUPAC(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C24H22ClNO4/c25-21-13-11-20(12-14-21)16-29-23(27)22(15-18-7-3-1-4-8-18)26-24(28)30-17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,26,28)/t22-/m0/s1
InChIKeyGVWPNEYBJPCHOH-QFIPXVFZSA-N
MW423.90 g/mol
LogP4.92
Rot. Bonds8

About (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 2382555) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID2382555
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C24H22ClNO4/c25-21-13-11-20(12-14-21)16-29-23(27)22(15-18-7-3-1-4-8-18)26-24(28)30-17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,26,28)/t22-/m0/s1
InChIKeyGVWPNEYBJPCHOH-QFIPXVFZSA-N
XLogP4.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-Benzyloxycarbonylamino-1-chloro-4-phenyl-2-butanone
CID 99625
Benzyloxycarbonyl-L-phenylalanine
CID 70878
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
N-((Phenylmethoxy)carbonyl)phenylalanine cyanomethyl ester
CID 18755
Alanine, N-benzyloxycarbonyl-3-phenyl-, 1,2-dibromoethyl ester, L-
CID 47311
N-((Phenylmethoxy)carbonyl)-D-phenylalanine ethenyl ester
CID 47328

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 2382555) is (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GVWPNEYBJPCHOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClNO4/c25-21-13-11-20(12-14-21)16-29-23(27)22(15-18-7-3-1-4-8-18)26-24(28)30-17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,26,28)/t22-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 423.90 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 2382555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).