[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid

C15H24N2O3 — CID 134555847

IUPAC[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid
SMILESCOC[C@@H](N)Cc1cccc(N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H24N2O3/c1-15(2,3)17(14(18)19)13-7-5-6-11(9-13)8-12(16)10-20-4/h5-7,9,12H,8,10,16H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyWZQHMVLCKILSAF-LBPRGKRZSA-N
MW280.37 g/mol
LogP2.49
Rot. Bonds5

About [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid

[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid (PubChem CID 134555847) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid
PubChem CID134555847
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid
SMILESCOC[C@@H](N)Cc1cccc(N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H24N2O3/c1-15(2,3)17(14(18)19)13-7-5-6-11(9-13)8-12(16)10-20-4/h5-7,9,12H,8,10,16H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyWZQHMVLCKILSAF-LBPRGKRZSA-N
XLogP2.49
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-amino-3-hydroxypropyl)phenyl]-tert-butylcarbamic acid
CID 134555838
[3-(1-aminoethyl)phenyl]-tert-butylcarbamic acid
CID 66763803
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid
CID 67958017
(2-amino-3-phenylpropoxy)carbonylazanium
CID 152772339
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
1-(3-amino-4-methoxybutyl)-3-benzylurea
CID 106243722
1-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105133732
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid?
The IUPAC name of [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid (CID 134555847) is [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid is COC[C@@H](N)Cc1cccc(N(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid?
The InChIKey is WZQHMVLCKILSAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-15(2,3)17(14(18)19)13-7-5-6-11(9-13)8-12(16)10-20-4/h5-7,9,12H,8,10,16H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid?
[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid has a molecular weight of 280.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 134555847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).