bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate

C24H34N4O9 — CID 70485700

IUPACbis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate
SMILESCC(O)[C@H](N)C(=O)NC(=O)OCc1ccccc1.CC(O)[C@H](N)C(=O)NC(=O)OCc1ccccc1.O
InChIInChI=1S/2C12H16N2O4.H2O/c2*1-8(15)10(13)11(16)14-12(17)18-7-9-5-3-2-4-6-9;/h2*2-6,8,10,15H,7,13H2,1H3,(H,14,16,17);1H2/t2*8?,10-;/m00./s1
InChIKeyFDYWOJMMERXUQH-AUAQLAAMSA-N
MW522.56 g/mol
LogP-0.53
Rot. Bonds8

About bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate

bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate (PubChem CID 70485700) has the molecular formula C24H34N4O9 and a molecular weight of 522.56 g/mol. Its IUPAC name is bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate.

Molecular Properties

Compound Namebis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate
PubChem CID70485700
Molecular FormulaC24H34N4O9
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC Namebis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate
SMILESCC(O)[C@H](N)C(=O)NC(=O)OCc1ccccc1.CC(O)[C@H](N)C(=O)NC(=O)OCc1ccccc1.O
InChIInChI=1S/2C12H16N2O4.H2O/c2*1-8(15)10(13)11(16)14-12(17)18-7-9-5-3-2-4-6-9;/h2*2-6,8,10,15H,7,13H2,1H3,(H,14,16,17);1H2/t2*8?,10-;/m00./s1
InChIKeyFDYWOJMMERXUQH-AUAQLAAMSA-N
XLogP-0.53
TPSA234.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(2-amino-3-hydroxybutanoyl)carbamate
CID 19774489
benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate
CID 67860655
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
(2S,3R)-2-amino-3-hydroxy-N-(2-phenylacetyl)butanamide
CID 174682682
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl N-(2-cyclohexyl-3-hydroxybutanoyl)carbamate
CID 174482515
benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
CID 123365033
benzyl N-(2,5-diaminopentanoyl)carbamate
CID 67793567
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
N-[(2S)-2-amino-3-hydroxybutanoyl]-3-phenylmethoxypyridine-2-carboxamide
CID 67691060

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate?
The IUPAC name of bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate (CID 70485700) is bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate.
What is the SMILES notation for bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate?
The canonical SMILES for bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate is CC(O)[C@H](N)C(=O)NC(=O)OCc1ccccc1.CC(O)[C@H](N)C(=O)NC(=O)OCc1ccccc1.O.
What is the InChIKey of bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate?
The InChIKey is FDYWOJMMERXUQH-AUAQLAAMSA-N. The full InChI is InChI=1S/2C12H16N2O4.H2O/c2*1-8(15)10(13)11(16)14-12(17)18-7-9-5-3-2-4-6-9;/h2*2-6,8,10,15H,7,13H2,1H3,(H,14,16,17);1H2/t2*8?,10-;/m00./s1.
What are the key properties of bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate?
bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate has a molecular weight of 522.56 g/mol, XLogP of -0.53, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate is sourced from PubChem (CID 70485700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).