methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C19H20BrNO4 — CID 11596601

IUPACmethyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)c(C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-13-10-15(8-9-16(13)20)11-17(18(22)24-2)21-19(23)25-12-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyJPPFYTXVUXLCHN-KRWDZBQOSA-N
MW406.28 g/mol
LogP3.77
Rot. Bonds6

About methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11596601) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11596601
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Namemethyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)c(C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-13-10-15(8-9-16(13)20)11-17(18(22)24-2)21-19(23)25-12-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyJPPFYTXVUXLCHN-KRWDZBQOSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(4-bromo-3-methylphenyl)-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

methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 10930964
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 11596601) is methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1ccc(Br)c(C)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JPPFYTXVUXLCHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-13-10-15(8-9-16(13)20)11-17(18(22)24-2)21-19(23)25-12-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 406.28 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11596601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).