4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C15H27N3O3 — CID 90769692

IUPAC4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)/C(C)=N\NC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-4-10(2)11(3)17-18-15(21)16-9-12-5-7-13(8-6-12)14(19)20/h10,12-13H,4-9H2,1-3H3,(H,19,20)(H2,16,18,21)/b17-11-/t10-,12?,13?/m0/s1
InChIKeyUSEOIJVRMOPFIL-ILBOXPBOSA-N
MW297.40 g/mol
LogP2.60
Rot. Bonds6

About 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 90769692) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID90769692
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)/C(C)=N\NC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-4-10(2)11(3)17-18-15(21)16-9-12-5-7-13(8-6-12)14(19)20/h10,12-13H,4-9H2,1-3H3,(H,19,20)(H2,16,18,21)/b17-11-/t10-,12?,13?/m0/s1
InChIKeyUSEOIJVRMOPFIL-ILBOXPBOSA-N
XLogP2.60
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 90769692) is 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is CC[C@H](C)/C(C)=N\NC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is USEOIJVRMOPFIL-ILBOXPBOSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-10(2)11(3)17-18-15(21)16-9-12-5-7-13(8-6-12)14(19)20/h10,12-13H,4-9H2,1-3H3,(H,19,20)(H2,16,18,21)/b17-11-/t10-,12?,13?/m0/s1.
What are the key properties of 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90769692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).