(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide

C21H21N3O2 — CID 95342005

IUPAC(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESC#Cc1cccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)c1
InChIInChI=1S/C21H21N3O2/c1-2-15-9-6-10-18(13-15)23-21(26)24-19(20(25)22-17-11-12-17)14-16-7-4-3-5-8-16/h1,3-10,13,17,19H,11-12,14H2,(H,22,25)(H2,23,24,26)/t19-/m1/s1
InChIKeyLPIIENICTREXAC-LJQANCHMSA-N
MW347.42 g/mol
LogP2.68
Rot. Bonds6

About (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide

(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 95342005) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID95342005
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESC#Cc1cccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)c1
InChIInChI=1S/C21H21N3O2/c1-2-15-9-6-10-18(13-15)23-21(26)24-19(20(25)22-17-11-12-17)14-16-7-4-3-5-8-16/h1,3-10,13,17,19H,11-12,14H2,(H,22,25)(H2,23,24,26)/t19-/m1/s1
InChIKeyLPIIENICTREXAC-LJQANCHMSA-N
XLogP2.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.68
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-chlorophenyl)carbamoylamino]-N-cyclopropyl-3-phenylpropanamide
CID 47093307
(2R)-N-cyclopropyl-3-phenyl-2-(pyridin-4-ylcarbamoylamino)propanamide
CID 94798428
(2S)-N-cyclopropyl-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanamide
CID 52506751
N-cyclopropyl-2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 47093309
2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid
CID 62697749
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-phenylpropanoate
CID 7623387
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide (CID 95342005) is (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide is C#Cc1cccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)c1.
What is the InChIKey of (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is LPIIENICTREXAC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-2-15-9-6-10-18(13-15)23-21(26)24-19(20(25)22-17-11-12-17)14-16-7-4-3-5-8-16/h1,3-10,13,17,19H,11-12,14H2,(H,22,25)(H2,23,24,26)/t19-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide?
(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 347.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 95342005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).