(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide

C15H14N2O2 — CID 102416789

IUPAC(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C#C
InChIInChI=1S/C15H14N2O2/c1-3-10-16-15(19)13(17-14(18)4-2)11-12-8-6-5-7-9-12/h1-2,5-9,13H,10-11H2,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyATCHRNKCRJKVIB-ZDUSSCGKSA-N
MW254.29 g/mol
LogP0.10
Rot. Bonds5

About (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide

(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide (PubChem CID 102416789) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
PubChem CID102416789
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C#C
InChIInChI=1S/C15H14N2O2/c1-3-10-16-15(19)13(17-14(18)4-2)11-12-8-6-5-7-9-12/h1-2,5-9,13H,10-11H2,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyATCHRNKCRJKVIB-ZDUSSCGKSA-N
XLogP0.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.10
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

N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 143598411
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide?
The IUPAC name of (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide (CID 102416789) is (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide?
The canonical SMILES for (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C#C.
What is the InChIKey of (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide?
The InChIKey is ATCHRNKCRJKVIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-3-10-16-15(19)13(17-14(18)4-2)11-12-8-6-5-7-9-12/h1-2,5-9,13H,10-11H2,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide?
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide has a molecular weight of 254.29 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 102416789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).