3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid

C20H21N3O6 — CID 15229480

IUPAC3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
SMILESO=C(O)CCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-17(25)11-12-21-18(22-19(26)28-13-15-7-3-1-4-8-15)23-20(27)29-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,24,25)(H2,21,22,23,26,27)
InChIKeyCZAASJNTNDEGJX-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.67
Rot. Bonds7

About 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid

3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid (PubChem CID 15229480) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid.

Molecular Properties

Compound Name3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
PubChem CID15229480
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
SMILESO=C(O)CCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O6/c24-17(25)11-12-21-18(22-19(26)28-13-15-7-3-1-4-8-15)23-20(27)29-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,24,25)(H2,21,22,23,26,27)
InChIKeyCZAASJNTNDEGJX-UHFFFAOYSA-N
XLogP2.67
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
CID 143306536
benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
CID 15308290
(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid
CID 15342318
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
CID 25149517
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(2-phenylprop-2-enoyl)carbamate
CID 139252880

Frequently Asked Questions

What is the IUPAC name of 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid?
The IUPAC name of 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid (CID 15229480) is 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid.
What is the SMILES notation for 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid?
The canonical SMILES for 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid is O=C(O)CCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid?
The InChIKey is CZAASJNTNDEGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-17(25)11-12-21-18(22-19(26)28-13-15-7-3-1-4-8-15)23-20(27)29-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,24,25)(H2,21,22,23,26,27).
What are the key properties of 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid?
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid is sourced from PubChem (CID 15229480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).