(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol

C25H32N4O7 — CID 143306536

IUPAC(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
SMILESCO.O=C(NC(=NCCC[C@H]1CNC1C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H28N4O6.CH4O/c29-21(30)20-19(14-26-20)12-7-13-25-22(27-23(31)33-15-17-8-3-1-4-9-17)28-24(32)34-16-18-10-5-2-6-11-18;1-2/h1-6,8-11,19-20,26H,7,12-16H2,(H,29,30)(H2,25,27,28,31,32);2H,1H3/t19-,20?;/m0./s1
InChIKeyAPGWBHVKGFYVMI-CQLADDOKSA-N
MW500.55 g/mol
LogP2.26
Rot. Bonds9

About (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol

(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol (PubChem CID 143306536) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol.

Molecular Properties

Compound Name(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
PubChem CID143306536
Molecular FormulaC25H32N4O7
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
SMILESCO.O=C(NC(=NCCC[C@H]1CNC1C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H28N4O6.CH4O/c29-21(30)20-19(14-26-20)12-7-13-25-22(27-23(31)33-15-17-8-3-1-4-9-17)28-24(32)34-16-18-10-5-2-6-11-18;1-2/h1-6,8-11,19-20,26H,7,12-16H2,(H,29,30)(H2,25,27,28,31,32);2H,1H3/t19-,20?;/m0./s1
InChIKeyAPGWBHVKGFYVMI-CQLADDOKSA-N
XLogP2.26
TPSA158.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54149219
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 20716010
benzyl (3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 59869926
benzyl (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869904

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol?
The IUPAC name of (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol (CID 143306536) is (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol.
What is the SMILES notation for (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol?
The canonical SMILES for (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol is CO.O=C(NC(=NCCC[C@H]1CNC1C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol?
The InChIKey is APGWBHVKGFYVMI-CQLADDOKSA-N. The full InChI is InChI=1S/C24H28N4O6.CH4O/c29-21(30)20-19(14-26-20)12-7-13-25-22(27-23(31)33-15-17-8-3-1-4-9-17)28-24(32)34-16-18-10-5-2-6-11-18;1-2/h1-6,8-11,19-20,26H,7,12-16H2,(H,29,30)(H2,25,27,28,31,32);2H,1H3/t19-,20?;/m0./s1.
What are the key properties of (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol?
(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol has a molecular weight of 500.55 g/mol, XLogP of 2.26, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol is sourced from PubChem (CID 143306536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).