[(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride

C19H22ClN3O5 — CID 139920455

IUPAC[(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride
SMILESCl.NC(=O)[C@@H](N)CC(=O)OCNC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21N3O5.ClH/c20-15(17(21)24)11-16(23)27-12-22-18(25)19(26,13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15,26H,11-12,20H2,(H2,21,24)(H,22,25);1H/t15-;/m0./s1
InChIKeyFBZRHRVMWLGZRR-RSAXXLAASA-N
MW407.85 g/mol
LogP0.16
Rot. Bonds8

About [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride

[(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride (PubChem CID 139920455) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Name[(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride
PubChem CID139920455
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name[(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride
SMILESCl.NC(=O)[C@@H](N)CC(=O)OCNC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21N3O5.ClH/c20-15(17(21)24)11-16(23)27-12-22-18(25)19(26,13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15,26H,11-12,20H2,(H2,21,24)(H,22,25);1H/t15-;/m0./s1
InChIKeyFBZRHRVMWLGZRR-RSAXXLAASA-N
XLogP0.16
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-2,2-diphenylacetyl)amino]butanamide
CID 110890234
2-hydroxy-2,2-diphenyl-N-prop-2-ynylacetamide
CID 15023456
2-hydroxy-2,2-diphenyl-N-(piperidin-4-ylmethyl)acetamide
CID 10403987
[2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxo-1-phenylethyl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 139687062
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2-hydroxy-N-[(E)-[(2E)-2-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]ethylidene]amino]-2,2-diphenylacetamide
CID 46495023
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
CID 138114608
2-hydroxy-2,2-diphenyl-N-(3-pyrazol-1-ylpropyl)acetamide
CID 110887930
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
(2R)-2-amino-3-tritylsulfanylpropanamide;sulfuric acid
CID 170847509
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride?
The IUPAC name of [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride (CID 139920455) is [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride.
What is the SMILES notation for [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride?
The canonical SMILES for [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride is Cl.NC(=O)[C@@H](N)CC(=O)OCNC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride?
The InChIKey is FBZRHRVMWLGZRR-RSAXXLAASA-N. The full InChI is InChI=1S/C19H21N3O5.ClH/c20-15(17(21)24)11-16(23)27-12-22-18(25)19(26,13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15,26H,11-12,20H2,(H2,21,24)(H,22,25);1H/t15-;/m0./s1.
What are the key properties of [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride?
[(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride has a molecular weight of 407.85 g/mol, XLogP of 0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxy-2,2-diphenylacetyl)amino]methyl (3S)-3,4-diamino-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 139920455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).