(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide

C10H12N4O3 — CID 54065800

IUPAC(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide
SMILESO=C[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C10H12N4O3/c15-4-7(1-6-3-11-5-12-6)13-10(17)8-2-9(16)14-8/h3-5,7-8H,1-2H2,(H,11,12)(H,13,17)(H,14,16)/t7-,8-/m0/s1
InChIKeyQNASOIVSOWXTHL-YUMQZZPRSA-N
MW236.23 g/mol
LogP-1.48
Rot. Bonds5

About (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide

(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide (PubChem CID 54065800) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide
PubChem CID54065800
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide
SMILESO=C[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C10H12N4O3/c15-4-7(1-6-3-11-5-12-6)13-10(17)8-2-9(16)14-8/h3-5,7-8H,1-2H2,(H,11,12)(H,13,17)(H,14,16)/t7-,8-/m0/s1
InChIKeyQNASOIVSOWXTHL-YUMQZZPRSA-N
XLogP-1.48
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 7039229
2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 7031910
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid
CID 107435629
(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide
CID 171343212
(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 173316807
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 11902898
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174398686

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide (CID 54065800) is (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide is O=C[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(=O)N1.
What is the InChIKey of (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide?
The InChIKey is QNASOIVSOWXTHL-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H12N4O3/c15-4-7(1-6-3-11-5-12-6)13-10(17)8-2-9(16)14-8/h3-5,7-8H,1-2H2,(H,11,12)(H,13,17)(H,14,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide?
(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide has a molecular weight of 236.23 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 54065800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).