2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid

C14H14N2O3 — CID 62697749

IUPAC2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid
SMILESC#Cc1cccc(NC(=O)NC(C(=O)O)C2CC2)c1
InChIInChI=1S/C14H14N2O3/c1-2-9-4-3-5-11(8-9)15-14(19)16-12(13(17)18)10-6-7-10/h1,3-5,8,10,12H,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyFLIUVUODVVCIHO-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.65
Rot. Bonds4

About 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid

2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid (PubChem CID 62697749) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid
PubChem CID62697749
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid
SMILESC#Cc1cccc(NC(=O)NC(C(=O)O)C2CC2)c1
InChIInChI=1S/C14H14N2O3/c1-2-9-4-3-5-11(8-9)15-14(19)16-12(13(17)18)10-6-7-10/h1,3-5,8,10,12H,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyFLIUVUODVVCIHO-UHFFFAOYSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.65
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-cyclopropyl-2-[(3-sulfamoylphenyl)carbamoylamino]acetic acid
CID 62711551
2-cyclopropyl-2-[[3-(methoxymethyl)phenyl]carbamoylamino]acetic acid
CID 62709870
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
2-[(4-cyanophenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62695579
(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide
CID 95342005
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812290
N-(dicyclopropylmethyl)-3-ethynylaniline
CID 43173307
2-[(3-acetamidobenzoyl)amino]-2-cyclopropylacetic acid
CID 62696710

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid (CID 62697749) is 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid is C#Cc1cccc(NC(=O)NC(C(=O)O)C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid?
The InChIKey is FLIUVUODVVCIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-9-4-3-5-11(8-9)15-14(19)16-12(13(17)18)10-6-7-10/h1,3-5,8,10,12H,6-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid?
2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid has a molecular weight of 258.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid is sourced from PubChem (CID 62697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).