(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid

C26H25N3O6 — CID 15342318

IUPAC(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid
SMILESO=C(NC(=N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25N3O6/c30-23(31)22(16-19-10-4-1-5-11-19)27-24(28-25(32)34-17-20-12-6-2-7-13-20)29-26(33)35-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,30,31)(H2,27,28,29,32,33)/t22-/m0/s1
InChIKeyLTDZZZCRGVMDMO-QFIPXVFZSA-N
MW475.50 g/mol
LogP3.89
Rot. Bonds8

About (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid

(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid (PubChem CID 15342318) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid
PubChem CID15342318
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid
SMILESO=C(NC(=N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25N3O6/c30-23(31)22(16-19-10-4-1-5-11-19)27-24(28-25(32)34-17-20-12-6-2-7-13-20)29-26(33)35-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,30,31)(H2,27,28,29,32,33)/t22-/m0/s1
InChIKeyLTDZZZCRGVMDMO-QFIPXVFZSA-N
XLogP3.89
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.89
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'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 88911670
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
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
CID 140974987
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
CID 146437179
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid (CID 15342318) is (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid is O=C(NC(=N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid?
The InChIKey is LTDZZZCRGVMDMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O6/c30-23(31)22(16-19-10-4-1-5-11-19)27-24(28-25(32)34-17-20-12-6-2-7-13-20)29-26(33)35-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,30,31)(H2,27,28,29,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid?
(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid has a molecular weight of 475.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 15342318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).