2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid

C27H32N2O8 — CID 69218340

IUPAC2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCC(C)(C)COC(=O)NC(Cc1ccc2c(c1)NC(=O)C(CCC(=O)OCc1ccccc1)O2)C(=O)O
InChIInChI=1S/C27H32N2O8/c1-27(2,3)16-36-26(34)29-20(25(32)33)14-18-9-10-21-19(13-18)28-24(31)22(37-21)11-12-23(30)35-15-17-7-5-4-6-8-17/h4-10,13,20,22H,11-12,14-16H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyHBTNJEGESRJTHP-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.68
Rot. Bonds10

About 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid

2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid (PubChem CID 69218340) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid
PubChem CID69218340
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCC(C)(C)COC(=O)NC(Cc1ccc2c(c1)NC(=O)C(CCC(=O)OCc1ccccc1)O2)C(=O)O
InChIInChI=1S/C27H32N2O8/c1-27(2,3)16-36-26(34)29-20(25(32)33)14-18-9-10-21-19(13-18)28-24(31)22(37-21)11-12-23(30)35-15-17-7-5-4-6-8-17/h4-10,13,20,22H,11-12,14-16H2,1-3H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyHBTNJEGESRJTHP-UHFFFAOYSA-N
XLogP3.68
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70009459
(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 70009129
3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10182960
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid
CID 59061886
(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588186
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid?
The IUPAC name of 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid (CID 69218340) is 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid is CC(C)(C)COC(=O)NC(Cc1ccc2c(c1)NC(=O)C(CCC(=O)OCc1ccccc1)O2)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid?
The InChIKey is HBTNJEGESRJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-27(2,3)16-36-26(34)29-20(25(32)33)14-18-9-10-21-19(13-18)28-24(31)22(37-21)11-12-23(30)35-15-17-7-5-4-6-8-17/h4-10,13,20,22H,11-12,14-16H2,1-3H3,(H,28,31)(H,29,34)(H,32,33).
What are the key properties of 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid?
2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid has a molecular weight of 512.56 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid is sourced from PubChem (CID 69218340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).