(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C18H18BrNO4 — CID 104941296

IUPAC(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1cc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)ccc1Br
InChIInChI=1S/C18H18BrNO4/c1-12-9-14(7-8-15(12)19)16(10-17(21)22)20-18(23)24-11-13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyQNNVQHZYDYHZIF-INIZCTEOSA-N
MW392.25 g/mol
LogP4.20
Rot. Bonds6

About (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104941296) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104941296
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1cc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)ccc1Br
InChIInChI=1S/C18H18BrNO4/c1-12-9-14(7-8-15(12)19)16(10-17(21)22)20-18(23)24-11-13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyQNNVQHZYDYHZIF-INIZCTEOSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 102841436
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 7062378
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 104941296) is (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is Cc1cc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)ccc1Br.
What is the InChIKey of (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is QNNVQHZYDYHZIF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-12-9-14(7-8-15(12)19)16(10-17(21)22)20-18(23)24-11-13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 392.25 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104941296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).