(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid

C18H29NO4 — CID 66828478

IUPAC(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid
SMILESC=CCC[C@@H]1CCC[C@@]1(C)OC(=O)N[C@H](C(=O)O)C1CCCC1
InChIInChI=1S/C18H29NO4/c1-3-4-10-14-11-7-12-18(14,2)23-17(22)19-15(16(20)21)13-8-5-6-9-13/h3,13-15H,1,4-12H2,2H3,(H,19,22)(H,20,21)/t14-,15+,18-/m1/s1
InChIKeyDDBHNVPXAGTTSO-RVKKMQEKSA-N
MW323.43 g/mol
LogP3.88
Rot. Bonds7

About (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid

(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid (PubChem CID 66828478) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid
PubChem CID66828478
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid
SMILESC=CCC[C@@H]1CCC[C@@]1(C)OC(=O)N[C@H](C(=O)O)C1CCCC1
InChIInChI=1S/C18H29NO4/c1-3-4-10-14-11-7-12-18(14,2)23-17(22)19-15(16(20)21)13-8-5-6-9-13/h3,13-15H,1,4-12H2,2H3,(H,19,22)(H,20,21)/t14-,15+,18-/m1/s1
InChIKeyDDBHNVPXAGTTSO-RVKKMQEKSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.88
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,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid?
The IUPAC name of (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid (CID 66828478) is (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid.
What is the SMILES notation for (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid?
The canonical SMILES for (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid is C=CCC[C@@H]1CCC[C@@]1(C)OC(=O)N[C@H](C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid?
The InChIKey is DDBHNVPXAGTTSO-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H29NO4/c1-3-4-10-14-11-7-12-18(14,2)23-17(22)19-15(16(20)21)13-8-5-6-9-13/h3,13-15H,1,4-12H2,2H3,(H,19,22)(H,20,21)/t14-,15+,18-/m1/s1.
What are the key properties of (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid?
(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid has a molecular weight of 323.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid is sourced from PubChem (CID 66828478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).