3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid

C15H18N2O3 — CID 62827496

IUPAC3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid
SMILESC#Cc1cccc(NC(=O)N(CC)C(C)CC(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-4-12-7-6-8-13(10-12)16-15(20)17(5-2)11(3)9-14(18)19/h1,6-8,10-11H,5,9H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyXOISMIBPDSAPRY-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.38
Rot. Bonds5

About 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid

3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid (PubChem CID 62827496) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid
PubChem CID62827496
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid
SMILESC#Cc1cccc(NC(=O)N(CC)C(C)CC(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-4-12-7-6-8-13(10-12)16-15(20)17(5-2)11(3)9-14(18)19/h1,6-8,10-11H,5,9H2,2-3H3,(H,16,20)(H,18,19)
InChIKeyXOISMIBPDSAPRY-UHFFFAOYSA-N
XLogP2.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(dimethylamino)phenyl]carbamoyl-ethylamino]butanoic acid
CID 115378513
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
3-[ethyl-[[3-(methoxymethyl)phenyl]carbamoyl]amino]butanoic acid
CID 62827525
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 61192789
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812290
2-[3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345731
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
2-(3-ethynylanilino)butanoic acid
CID 64669723
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid (CID 62827496) is 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid is C#Cc1cccc(NC(=O)N(CC)C(C)CC(=O)O)c1.
What is the InChIKey of 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid?
The InChIKey is XOISMIBPDSAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-12-7-6-8-13(10-12)16-15(20)17(5-2)11(3)9-14(18)19/h1,6-8,10-11H,5,9H2,2-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid?
3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 62827496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).