2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H19NO4 — CID 123675890

IUPAC2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-5,7,10H,6,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyQQYAGVVTGAPDDQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.24
Rot. Bonds3

About 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 123675890) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID123675890
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-5,7,10H,6,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyQQYAGVVTGAPDDQ-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorocyclohexa-1,3-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 70900086
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-(1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 141149679
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 116860991
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
2-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 79973080
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 64975087

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 123675890) is 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is QQYAGVVTGAPDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-5,7,10H,6,8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 123675890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).