(2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C24H24N2O5S — CID 68606818

IUPAC(2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OSc2ccccc2N)cc1
InChIInChI=1S/C24H24N2O5S/c1-29-19-13-11-17(12-14-19)15-21(23(27)31-32-22-10-6-5-9-20(22)25)26-24(28)30-16-18-7-3-2-4-8-18/h2-14,21H,15-16,25H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyMORRUIXWIQARMQ-NRFANRHFSA-N
MW452.53 g/mol
LogP4.37
Rot. Bonds9

About (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

(2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 68606818) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID68606818
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OSc2ccccc2N)cc1
InChIInChI=1S/C24H24N2O5S/c1-29-19-13-11-17(12-14-19)15-21(23(27)31-32-22-10-6-5-9-20(22)25)26-24(28)30-16-18-7-3-2-4-8-18/h2-14,21H,15-16,25H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyMORRUIXWIQARMQ-NRFANRHFSA-N
XLogP4.37
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 68606818) is (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OSc2ccccc2N)cc1.
What is the InChIKey of (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MORRUIXWIQARMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-29-19-13-11-17(12-14-19)15-21(23(27)31-32-22-10-6-5-9-20(22)25)26-24(28)30-16-18-7-3-2-4-8-18/h2-14,21H,15-16,25H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
(2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 452.53 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 68606818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).