3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide

C11H15N5O2 — CID 163765729

IUPAC3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide
SMILESCC(=O)NCCC(=O)N[C@H](N)C#Cc1cnc[nH]1
InChIInChI=1S/C11H15N5O2/c1-8(17)14-5-4-11(18)16-10(12)3-2-9-6-13-7-15-9/h6-7,10H,4-5,12H2,1H3,(H,13,15)(H,14,17)(H,16,18)/t10-/m0/s1
InChIKeyMCCNRWWTLJTOJQ-JTQLQIEISA-N
MW249.27 g/mol
LogP-1.31
Rot. Bonds4

About 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide

3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide (PubChem CID 163765729) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide.

Molecular Properties

Compound Name3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide
PubChem CID163765729
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide
SMILESCC(=O)NCCC(=O)N[C@H](N)C#Cc1cnc[nH]1
InChIInChI=1S/C11H15N5O2/c1-8(17)14-5-4-11(18)16-10(12)3-2-9-6-13-7-15-9/h6-7,10H,4-5,12H2,1H3,(H,13,15)(H,14,17)(H,16,18)/t10-/m0/s1
InChIKeyMCCNRWWTLJTOJQ-JTQLQIEISA-N
XLogP-1.31
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid
CID 146239265
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 154500838
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
CID 72949523
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-(prop-1-en-2-ylamino)propanamide
CID 153381551
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate
CID 91468550
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
CID 61144264
benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 24889491
3-acetamido-N-butan-2-ylpropanamide;ethane
CID 153386915

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide?
The IUPAC name of 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide (CID 163765729) is 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide.
What is the SMILES notation for 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide?
The canonical SMILES for 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide is CC(=O)NCCC(=O)N[C@H](N)C#Cc1cnc[nH]1.
What is the InChIKey of 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide?
The InChIKey is MCCNRWWTLJTOJQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N5O2/c1-8(17)14-5-4-11(18)16-10(12)3-2-9-6-13-7-15-9/h6-7,10H,4-5,12H2,1H3,(H,13,15)(H,14,17)(H,16,18)/t10-/m0/s1.
What are the key properties of 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide?
3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide has a molecular weight of 249.27 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide is sourced from PubChem (CID 163765729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).