(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide

C13H15N3O2 — CID 166765594

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide
SMILESC#C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C13H15N3O2/c1-2-11(12(15)17)16-13(18)10(14)8-9-6-4-3-5-7-9/h1,3-7,10-11H,8,14H2,(H2,15,17)(H,16,18)/t10-,11-/m0/s1
InChIKeyCXOPJLUBAZEMNU-QWRGUYRKSA-N
MW245.28 g/mol
LogP-0.84
Rot. Bonds5

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide (PubChem CID 166765594) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide
PubChem CID166765594
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide
SMILESC#C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C13H15N3O2/c1-2-11(12(15)17)16-13(18)10(14)8-9-6-4-3-5-7-9/h1,3-7,10-11H,8,14H2,(H2,15,17)(H,16,18)/t10-,11-/m0/s1
InChIKeyCXOPJLUBAZEMNU-QWRGUYRKSA-N
XLogP-0.84
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
CID 106230408
(2S)-2-amino-N-hex-1-yn-3-yl-3-phenylpropanamide
CID 106230687
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
(2S)-2-amino-N-(dicyclopropylmethyl)-3-phenylpropanamide
CID 61248190
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide (CID 166765594) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide is C#C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide?
The InChIKey is CXOPJLUBAZEMNU-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-11(12(15)17)16-13(18)10(14)8-9-6-4-3-5-7-9/h1,3-7,10-11H,8,14H2,(H2,15,17)(H,16,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide has a molecular weight of 245.28 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]but-3-ynamide is sourced from PubChem (CID 166765594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).