2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid

C15H18N2O3 — CID 61188195

IUPAC2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
SMILESC#Cc1cccc(NC(=O)NC(CCCC)C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-3-5-9-13(14(18)19)17-15(20)16-12-8-6-7-11(4-2)10-12/h2,6-8,10,13H,3,5,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFSXFVCGGFGDWAK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.43
Rot. Bonds6

About 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid

2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid (PubChem CID 61188195) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
PubChem CID61188195
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
SMILESC#Cc1cccc(NC(=O)NC(CCCC)C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-3-5-9-13(14(18)19)17-15(20)16-12-8-6-7-11(4-2)10-12/h2,6-8,10,13H,3,5,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFSXFVCGGFGDWAK-UHFFFAOYSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
2-(3-ethynylanilino)butanoic acid
CID 64669723
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 175482220
2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478436
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812290

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid (CID 61188195) is 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid is C#Cc1cccc(NC(=O)NC(CCCC)C(=O)O)c1.
What is the InChIKey of 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is FSXFVCGGFGDWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-5-9-13(14(18)19)17-15(20)16-12-8-6-7-11(4-2)10-12/h2,6-8,10,13H,3,5,9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid?
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 61188195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).