(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide

C18H27N3O3 — CID 119806857

IUPAC(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
SMILESCCC1Oc2cc(C(C)NC(=O)[C@@H](N)CC(C)C)ccc2NC1=O
InChIInChI=1S/C18H27N3O3/c1-5-15-18(23)21-14-7-6-12(9-16(14)24-15)11(4)20-17(22)13(19)8-10(2)3/h6-7,9-11,13,15H,5,8,19H2,1-4H3,(H,20,22)(H,21,23)/t11?,13-,15?/m0/s1
InChIKeyWSIBWYBQTRDIAO-QRJNDHJOSA-N
MW333.43 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide

(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide (PubChem CID 119806857) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
PubChem CID119806857
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
SMILESCCC1Oc2cc(C(C)NC(=O)[C@@H](N)CC(C)C)ccc2NC1=O
InChIInChI=1S/C18H27N3O3/c1-5-15-18(23)21-14-7-6-12(9-16(14)24-15)11(4)20-17(22)13(19)8-10(2)3/h6-7,9-11,13,15H,5,8,19H2,1-4H3,(H,20,22)(H,21,23)/t11?,13-,15?/m0/s1
InChIKeyWSIBWYBQTRDIAO-QRJNDHJOSA-N
XLogP2.35
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide with MolForge

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Related Compounds

N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
CID 119806806
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119806809
N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
CID 96519987
2-ethoxy-N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519991
2-ethoxy-N-[(1R)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519992
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119806850
(1R,2R,4S)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129397209
9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991486
1-(cyclohex-3-en-1-ylmethyl)-3-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]urea
CID 127386032
5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid
CID 122054102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide (CID 119806857) is (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide is CCC1Oc2cc(C(C)NC(=O)[C@@H](N)CC(C)C)ccc2NC1=O.
What is the InChIKey of (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide?
The InChIKey is WSIBWYBQTRDIAO-QRJNDHJOSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-15-18(23)21-14-7-6-12(9-16(14)24-15)11(4)20-17(22)13(19)8-10(2)3/h6-7,9-11,13,15H,5,8,19H2,1-4H3,(H,20,22)(H,21,23)/t11?,13-,15?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide?
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide has a molecular weight of 333.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide is sourced from PubChem (CID 119806857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).