(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide

C14H18N2O — CID 106230408

IUPAC(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
SMILESC#CC(CC)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H18N2O/c1-3-12(4-2)16-14(17)13(15)10-11-8-6-5-7-9-11/h1,5-9,12-13H,4,10,15H2,2H3,(H,16,17)/t12?,13-/m0/s1
InChIKeyZLQMJTSBXFRVMZ-ABLWVSNPSA-N
MW230.31 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide

(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide (PubChem CID 106230408) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
PubChem CID106230408
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
SMILESC#CC(CC)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H18N2O/c1-3-12(4-2)16-14(17)13(15)10-11-8-6-5-7-9-11/h1,5-9,12-13H,4,10,15H2,2H3,(H,16,17)/t12?,13-/m0/s1
InChIKeyZLQMJTSBXFRVMZ-ABLWVSNPSA-N
XLogP1.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.08
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

(2S)-2-amino-N-hex-1-yn-3-yl-3-phenylpropanamide
CID 106230687
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide
CID 166765594
(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide
CID 11736400
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2R)-2-amino-3-phenyl-N-(1-phenylpropyl)propanamide
CID 78988694
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
(2S)-2-amino-N-[1-oxo-1-(propylamino)propan-2-yl]-3-phenylpropanamide
CID 61180741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide (CID 106230408) is (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide is C#CC(CC)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide?
The InChIKey is ZLQMJTSBXFRVMZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-12(4-2)16-14(17)13(15)10-11-8-6-5-7-9-11/h1,5-9,12-13H,4,10,15H2,2H3,(H,16,17)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide?
(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide has a molecular weight of 230.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide is sourced from PubChem (CID 106230408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).