4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide

C19H20N4O4 — CID 25356773

IUPAC4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
SMILESC[C@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N4O4/c1-10(18(25)22-13-5-3-12(4-6-13)17(20)24)21-14-7-8-16-15(9-14)23-19(26)11(2)27-16/h3-11,21H,1-2H3,(H2,20,24)(H,22,25)(H,23,26)/t10-,11-/m0/s1
InChIKeyCJEVXQVVXXBFKP-QWRGUYRKSA-N
MW368.39 g/mol
LogP1.94
Rot. Bonds5

About 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide

4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide (PubChem CID 25356773) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
PubChem CID25356773
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
SMILESC[C@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N4O4/c1-10(18(25)22-13-5-3-12(4-6-13)17(20)24)21-14-7-8-16-15(9-14)23-19(26)11(2)27-16/h3-11,21H,1-2H3,(H2,20,24)(H,22,25)(H,23,26)/t10-,11-/m0/s1
InChIKeyCJEVXQVVXXBFKP-QWRGUYRKSA-N
XLogP1.94
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide
CID 46667088
2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273978
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 25329669
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide
CID 41208500
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione
CID 25329116
4-[[(2R)-2-(4-fluoroanilino)propanoyl]amino]benzamide
CID 32736130
(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
CID 104907196
(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9146461
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145369

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide (CID 25356773) is 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide is C[C@H](Nc1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide?
The InChIKey is CJEVXQVVXXBFKP-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-10(18(25)22-13-5-3-12(4-6-13)17(20)24)21-14-7-8-16-15(9-14)23-19(26)11(2)27-16/h3-11,21H,1-2H3,(H2,20,24)(H,22,25)(H,23,26)/t10-,11-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide?
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide has a molecular weight of 368.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide is sourced from PubChem (CID 25356773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).