(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C14H23NO4 — CID 134916916

IUPAC(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESC=C1CCCC[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO4/c1-9-7-5-6-8-10(9)11(12(16)17)15-13(18)19-14(2,3)4/h10-11H,1,5-8H2,2-4H3,(H,15,18)(H,16,17)/t10-,11+/m1/s1
InChIKeyYARWZASTQPXSDG-MNOVXSKESA-N
MW269.34 g/mol
LogP2.71
Rot. Bonds3

About (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 134916916) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID134916916
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESC=C1CCCC[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO4/c1-9-7-5-6-8-10(9)11(12(16)17)15-13(18)19-14(2,3)4/h10-11H,1,5-8H2,2-4H3,(H,15,18)(H,16,17)/t10-,11+/m1/s1
InChIKeyYARWZASTQPXSDG-MNOVXSKESA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
CID 10588189
Boc-DL-Cha-OH
CID 2817530
2-(((Tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 3559319
(2R)-2-(((tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 7014890
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid
CID 2755927
N-(tert-Butoxycarbonyl)-L-cyclohexylglycine
CID 7004938
2-(((Tert-butoxy)carbonyl)amino)-3-cyclopentylpropanoic acid
CID 3435099
2-{[(Tert-butoxy)carbonyl]amino}-2-(4,4-difluorocyclohexyl)acetic acid
CID 21016271
2-(Boc-amino)oct-7-enoic acid
CID 22556529
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-cyclohexylbutanoic acid
CID 22862476
2-([(Tert-butoxy)carbonyl]amino)-2-(4-methylcyclohexyl)acetic acid
CID 64748111
8-Nonenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-, compd. with N-cyclohexylcyclohexanamine (1:1)
CID 66704134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 134916916) is (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is C=C1CCCC[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is YARWZASTQPXSDG-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO4/c1-9-7-5-6-8-10(9)11(12(16)17)15-13(18)19-14(2,3)4/h10-11H,1,5-8H2,2-4H3,(H,15,18)(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 269.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 134916916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).