[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid

C21H26N2O4 — CID 66968639

IUPAC[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid
SMILESCC(C)(C)Oc1ccc(C[C@@H](C(N)=O)N(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(22)24)23(20(25)26)14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H2,22,24)(H,25,26)/t18-/m0/s1
InChIKeyBNQZKRXYOOGNGA-SFHVURJKSA-N
MW370.45 g/mol
LogP3.44
Rot. Bonds7

About [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid

[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid (PubChem CID 66968639) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid
PubChem CID66968639
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid
SMILESCC(C)(C)Oc1ccc(C[C@@H](C(N)=O)N(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(22)24)23(20(25)26)14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H2,22,24)(H,25,26)/t18-/m0/s1
InChIKeyBNQZKRXYOOGNGA-SFHVURJKSA-N
XLogP3.44
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-aminophenyl)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57038664
2-amino-N-[1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-N,3-dimethylpentanamide
CID 123925379
benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 7410875
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 54114918
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
2-[methyl(propan-2-yl)amino]-3-phenylpropanamide
CID 69053477
[1-[methyl(2-phenylethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]carbamic acid
CID 77246182
2-(2-methoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953446
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid
CID 70280560

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid?
The IUPAC name of [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid (CID 66968639) is [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid?
The canonical SMILES for [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid is CC(C)(C)Oc1ccc(C[C@@H](C(N)=O)N(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid?
The InChIKey is BNQZKRXYOOGNGA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(22)24)23(20(25)26)14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H2,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid?
[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid has a molecular weight of 370.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 66968639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).