(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C15H20BrNO4 — CID 175090057

IUPAC(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17(4)12(9-13(18)19)10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyIWHKCEOQZHKBDR-LBPRGKRZSA-N
MW358.23 g/mol
LogP3.83
Rot. Bonds4

About (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 175090057) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID175090057
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17(4)12(9-13(18)19)10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyIWHKCEOQZHKBDR-LBPRGKRZSA-N
XLogP3.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
CID 46900208
3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid
CID 114079264
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175494223
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264
tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 175090057) is (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is IWHKCEOQZHKBDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17(4)12(9-13(18)19)10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 175090057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).