(2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H21NO4 — CID 164709668

IUPAC(2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyUGTONUWIEPMCGH-NSHDSACASA-N
MW267.32 g/mol
LogP2.63
Rot. Bonds4

About (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 164709668) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID164709668
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyUGTONUWIEPMCGH-NSHDSACASA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-methylpent-4-enoic acid
CID 2755921
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189
2-(Boc-amino)oct-7-enoic acid
CID 22556529
alpha-(((1,1-Dimethylethoxy)carbonyl)amino)cyclohexa-1,4-diene-1-acetic acid
CID 93663
methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10708276
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
(2S)-2-(Boc-amino)-6-heptenoic acid
CID 11172571
(2S)-N-Boc-amino-non-8-enoic acid
CID 11507316
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(cyclopent-1-en-1-yl)propanoate
CID 11680590
(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid
CID 22823701
methyl (2R)-3-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69934114

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 164709668) is (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CC1=CCC=CC1)C(=O)O.
What is the InChIKey of (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is UGTONUWIEPMCGH-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 164709668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).