(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid

C12H14BrNO4 — CID 174659281

IUPAC(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-18-12(17)14-10(11(15)16)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyMCQLUBRUYTZZIP-JTQLQIEISA-N
MW316.15 g/mol
LogP2.19
Rot. Bonds5

About (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid

(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid (PubChem CID 174659281) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
PubChem CID174659281
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-18-12(17)14-10(11(15)16)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyMCQLUBRUYTZZIP-JTQLQIEISA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
CID 22066221
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
ethyl N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55848909
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid (CID 174659281) is (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid is CCOC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid?
The InChIKey is MCQLUBRUYTZZIP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-18-12(17)14-10(11(15)16)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid?
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 174659281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).