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

C15H25NO4 — CID 134916937

IUPAC(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESC=C1CCCCC[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25NO4/c1-10-8-6-5-7-9-11(10)12(13(17)18)16-14(19)20-15(2,3)4/h11-12H,1,5-9H2,2-4H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyQECHAVPPCUCTBM-NEPJUHHUSA-N
MW283.37 g/mol
LogP3.10
Rot. Bonds3

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

(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 134916937) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID134916937
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESC=C1CCCCC[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25NO4/c1-10-8-6-5-7-9-11(10)12(13(17)18)16-14(19)20-15(2,3)4/h11-12H,1,5-9H2,2-4H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyQECHAVPPCUCTBM-NEPJUHHUSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 134916937) is (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is C=C1CCCCC[C@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is QECHAVPPCUCTBM-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10-8-6-5-7-9-11(10)12(13(17)18)16-14(19)20-15(2,3)4/h11-12H,1,5-9H2,2-4H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 283.37 g/mol, XLogP of 3.10, 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-methylidenecycloheptyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 134916937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).