tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate

C14H21ClN2O3 — CID 139568859

IUPACtert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN)Cc1ccc(O)cc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-10(8-16)6-9-4-5-11(18)7-12(9)15/h4-5,7,10,18H,6,8,16H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyYNYXJJMHXPZFDD-JTQLQIEISA-N
MW300.79 g/mol
LogP2.44
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate (PubChem CID 139568859) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate
PubChem CID139568859
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nametert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN)Cc1ccc(O)cc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-10(8-16)6-9-4-5-11(18)7-12(9)15/h4-5,7,10,18H,6,8,16H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyYNYXJJMHXPZFDD-JTQLQIEISA-N
XLogP2.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate
CID 139561746
tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate
CID 139568983
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
tert-butyl N-[1-amino-4-(2-hydroxyphenyl)butan-2-yl]carbamate
CID 84730429
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate (CID 139568859) is tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CN)Cc1ccc(O)cc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate?
The InChIKey is YNYXJJMHXPZFDD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-10(8-16)6-9-4-5-11(18)7-12(9)15/h4-5,7,10,18H,6,8,16H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate has a molecular weight of 300.79 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 139568859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).