2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C20H34N2O3 — CID 38029586

IUPAC2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C20H34N2O3/c1-13(2)18-10-15(11-19(23)24)14(3)9-16(18)12-21-20(25)22-17-7-5-4-6-8-17/h9,13,15-18H,4-8,10-12H2,1-3H3,(H,23,24)(H2,21,22,25)/t15-,16-,18-/m0/s1
InChIKeyYWADQNBRWLINJE-BQFCYCMXSA-N
MW350.50 g/mol
LogP3.95
Rot. Bonds6

About 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029586) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029586
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C20H34N2O3/c1-13(2)18-10-15(11-19(23)24)14(3)9-16(18)12-21-20(25)22-17-7-5-4-6-8-17/h9,13,15-18H,4-8,10-12H2,1-3H3,(H,23,24)(H2,21,22,25)/t15-,16-,18-/m0/s1
InChIKeyYWADQNBRWLINJE-BQFCYCMXSA-N
XLogP3.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029586) is 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC1=C[C@@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is YWADQNBRWLINJE-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-13(2)18-10-15(11-19(23)24)14(3)9-16(18)12-21-20(25)22-17-7-5-4-6-8-17/h9,13,15-18H,4-8,10-12H2,1-3H3,(H,23,24)(H2,21,22,25)/t15-,16-,18-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 350.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).