2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid

C25H30N2O8 — CID 129315466

IUPAC2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O8/c1-25(2,3)35-23(31)20(13-17-9-11-19(12-10-17)33-16-22(29)30)27-21(28)14-26-24(32)34-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,26,32)(H,27,28)(H,29,30)/t20-/m0/s1
InChIKeyFOCBRBQYCCWHSD-FQEVSTJZSA-N
MW486.52 g/mol
LogP2.45
Rot. Bonds11

About 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid

2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid (PubChem CID 129315466) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
PubChem CID129315466
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O8/c1-25(2,3)35-23(31)20(13-17-9-11-19(12-10-17)33-16-22(29)30)27-21(28)14-26-24(32)34-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,26,32)(H,27,28)(H,29,30)/t20-/m0/s1
InChIKeyFOCBRBQYCCWHSD-FQEVSTJZSA-N
XLogP2.45
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic 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

tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 7410875
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 166820857
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 7073096
tert-butyl N-[2-[[(2S)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 124715992

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid (CID 129315466) is 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid is CC(C)(C)OC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid?
The InChIKey is FOCBRBQYCCWHSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-25(2,3)35-23(31)20(13-17-9-11-19(12-10-17)33-16-22(29)30)27-21(28)14-26-24(32)34-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,26,32)(H,27,28)(H,29,30)/t20-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid?
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid has a molecular weight of 486.52 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 129315466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).