trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid

C19H20N4O4 — CID 126555218

IUPACtrans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)C1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccnc1
InChIInChI=1S/C19H20N4O4/c1-10(12-3-2-5-21-9-12)23-18(25)16-15(19(26)27)13(17(16)24)7-11-4-6-22-14(20)8-11/h2-6,8-10,13,15-16H,7H2,1H3,(H2,20,22)(H,23,25)(H,26,27)/t10?,13-,15-,16?/m1/s1
InChIKeyJFXPONSYURBUFX-YEDUPLGCSA-N
MW368.39 g/mol
LogP0.99
Rot. Bonds6

About trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid

trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 126555218) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID126555218
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Nametrans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)C1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccnc1
InChIInChI=1S/C19H20N4O4/c1-10(12-3-2-5-21-9-12)23-18(25)16-15(19(26)27)13(17(16)24)7-11-4-6-22-14(20)8-11/h2-6,8-10,13,15-16H,7H2,1H3,(H2,20,22)(H,23,25)(H,26,27)/t10?,13-,15-,16?/m1/s1
InChIKeyJFXPONSYURBUFX-YEDUPLGCSA-N
XLogP0.99
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
CID 126555115
3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-1-[hydroxy-(1-pyridin-3-ylethylamino)methyl]-4-methylazetidine-2-carboxylic acid
CID 123372444
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123823658
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-4-(2H-tetrazol-5-yl)azetidine-1-carboxamide
CID 118300319
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 126555218) is trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid is CC(NC(=O)C1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccnc1.
What is the InChIKey of trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is JFXPONSYURBUFX-YEDUPLGCSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-10(12-3-2-5-21-9-12)23-18(25)16-15(19(26)27)13(17(16)24)7-11-4-6-22-14(20)8-11/h2-6,8-10,13,15-16H,7H2,1H3,(H2,20,22)(H,23,25)(H,26,27)/t10?,13-,15-,16?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 126555218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).