(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C16H18BrNO4 — CID 175153212

IUPAC(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H]1C=Cc2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO4/c1-16(2,3)22-15(21)18-13(14(19)20)11-7-5-9-4-6-10(17)8-12(9)11/h4-8,11,13H,1-3H3,(H,18,21)(H,19,20)/t11-,13-/m0/s1
InChIKeyWETXNRJDUICVLA-AAEUAGOBSA-N
MW368.23 g/mol
LogP3.54
Rot. Bonds3

About (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 175153212) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID175153212
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H]1C=Cc2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO4/c1-16(2,3)22-15(21)18-13(14(19)20)11-7-5-9-4-6-10(17)8-12(9)11/h4-8,11,13H,1-3H3,(H,18,21)(H,19,20)/t11-,13-/m0/s1
InChIKeyWETXNRJDUICVLA-AAEUAGOBSA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid 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

(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 122382364
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 19385930
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
4-(2,5-dibromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 175153212) is (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H]1C=Cc2ccc(Br)cc21.
What is the InChIKey of (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is WETXNRJDUICVLA-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-16(2,3)22-15(21)18-13(14(19)20)11-7-5-9-4-6-10(17)8-12(9)11/h4-8,11,13H,1-3H3,(H,18,21)(H,19,20)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 368.23 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 175153212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).