(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid

C18H24N2O5 — CID 125134252

IUPAC(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-11(2)10-13(18(23)24)19-16(21)8-9-20-14-6-4-5-7-15(14)25-12(3)17(20)22/h4-7,11-13H,8-10H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+/m0/s1
InChIKeyWWMYHKICGRNLMG-QWHCGFSZSA-N
MW348.40 g/mol
LogP1.81
Rot. Bonds7

About (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid

(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid (PubChem CID 125134252) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
PubChem CID125134252
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-11(2)10-13(18(23)24)19-16(21)8-9-20-14-6-4-5-7-15(14)25-12(3)17(20)22/h4-7,11-13H,8-10H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+/m0/s1
InChIKeyWWMYHKICGRNLMG-QWHCGFSZSA-N
XLogP1.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119136626
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid (CID 125134252) is (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid is CC(C)C[C@@H](NC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid?
The InChIKey is WWMYHKICGRNLMG-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-11(2)10-13(18(23)24)19-16(21)8-9-20-14-6-4-5-7-15(14)25-12(3)17(20)22/h4-7,11-13H,8-10H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+/m0/s1.
What are the key properties of (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid?
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 125134252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).