(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride

C16H19ClN2O4 — CID 68918611

IUPAC(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride
SMILESCC1=C(CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C16H18N2O4.ClH/c1-8-12(7-18-16(22)13(17)9(2)19)15(21)11-6-4-3-5-10(11)14(8)20;/h3-6,9,13,19H,7,17H2,1-2H3,(H,18,22);1H/t9-,13+;/m1./s1
InChIKeyGALLMUQVEYGMMK-XVUIFDSFSA-N
MW338.79 g/mol
LogP0.63
Rot. Bonds4

About (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride

(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride (PubChem CID 68918611) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride
PubChem CID68918611
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride
SMILESCC1=C(CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C16H18N2O4.ClH/c1-8-12(7-18-16(22)13(17)9(2)19)15(21)11-6-4-3-5-10(11)14(8)20;/h3-6,9,13,19H,7,17H2,1-2H3,(H,18,22);1H/t9-,13+;/m1./s1
InChIKeyGALLMUQVEYGMMK-XVUIFDSFSA-N
XLogP0.63
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride
CID 68913429
2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride
CID 157115941
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
2,3-diamino-N-benzylbutanamide
CID 143155055
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
(2S,3R)-2-amino-3-hydroxy-N-(2-phenylacetyl)butanamide
CID 174682682

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride (CID 68918611) is (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride is CC1=C(CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride?
The InChIKey is GALLMUQVEYGMMK-XVUIFDSFSA-N. The full InChI is InChI=1S/C16H18N2O4.ClH/c1-8-12(7-18-16(22)13(17)9(2)19)15(21)11-6-4-3-5-10(11)14(8)20;/h3-6,9,13,19H,7,17H2,1-2H3,(H,18,22);1H/t9-,13+;/m1./s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride?
(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride has a molecular weight of 338.79 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 68918611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).