4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid

C15H20N2O3 — CID 122015490

IUPAC4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14(19)7-4-8-16-15(20)17-10-12-9-13(12)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,19)(H2,16,17,20)/t12-,13-/m0/s1
InChIKeyDOLICZSXLWOCRK-STQMWFEESA-N
MW276.34 g/mol
LogP1.95
Rot. Bonds7

About 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid

4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid (PubChem CID 122015490) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid
PubChem CID122015490
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C15H20N2O3/c18-14(19)7-4-8-16-15(20)17-10-12-9-13(12)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,19)(H2,16,17,20)/t12-,13-/m0/s1
InChIKeyDOLICZSXLWOCRK-STQMWFEESA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-phenylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 122016808
1-(4-imidazol-1-ylbutyl)-3-[(2-phenylcyclopropyl)methyl]urea
CID 71931711
1-cyclopropyl-3-[[(1R,2S)-2-phenylcyclopropyl]methyl]urea
CID 97081607
N-[(2-phenylcyclopropyl)methyl]acetamide
CID 70274109
N-[[(1R,2R)-2-phenylcyclopropyl]methyl]acetamide
CID 70274106
3-[(1R,2S)-2-phenylcyclopropyl]propanoic acid
CID 124603501
1-(4-chlorophenyl)-3-[(2-phenylcyclopropyl)methyl]urea
CID 155436496
3-[(2-phenylcyclopropyl)methylamino]propanamide
CID 115919599
4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021925
3-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methylcarbamoylamino]propanoic acid
CID 122015502
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid (CID 122015490) is 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid?
The InChIKey is DOLICZSXLWOCRK-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(19)7-4-8-16-15(20)17-10-12-9-13(12)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,19)(H2,16,17,20)/t12-,13-/m0/s1.
What are the key properties of 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid?
4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122015490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).