2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid

C22H28N2O4 — CID 174545133

IUPAC2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H28N2O4/c1-22(2,3)28-21(27)19(23)17-11-9-16(10-12-17)14-24-18(20(25)26)13-15-7-5-4-6-8-15/h4-12,18-19,24H,13-14,23H2,1-3H3,(H,25,26)
InChIKeyJCQWCVJBUXJAPW-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.81
Rot. Bonds8

About 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid

2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid (PubChem CID 174545133) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid
PubChem CID174545133
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H28N2O4/c1-22(2,3)28-21(27)19(23)17-11-9-16(10-12-17)14-24-18(20(25)26)13-15-7-5-4-6-8-15/h4-12,18-19,24H,13-14,23H2,1-3H3,(H,25,26)
InChIKeyJCQWCVJBUXJAPW-UHFFFAOYSA-N
XLogP2.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic 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)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate
CID 66941322
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid (CID 174545133) is 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)C(N)c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid?
The InChIKey is JCQWCVJBUXJAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(2,3)28-21(27)19(23)17-11-9-16(10-12-17)14-24-18(20(25)26)13-15-7-5-4-6-8-15/h4-12,18-19,24H,13-14,23H2,1-3H3,(H,25,26).
What are the key properties of 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid?
2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 384.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 174545133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).