tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate

C16H23ClN2O4 — CID 151717909

IUPACtert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(Cl)cc(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C16H23ClN2O4/c1-9-6-12(17)7-11(13(9)20)8-18-14(21)10(2)19-15(22)23-16(3,4)5/h6-7,10,20H,8H2,1-5H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyRHYHJVYJZJGXNI-JTQLQIEISA-N
MW342.82 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 151717909) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID151717909
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Nametert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(Cl)cc(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C16H23ClN2O4/c1-9-6-12(17)7-11(13(9)20)8-18-14(21)10(2)19-15(22)23-16(3,4)5/h6-7,10,20H,8H2,1-5H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyRHYHJVYJZJGXNI-JTQLQIEISA-N
XLogP2.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(5,6-dihydronaphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[[2-(3,4-dichlorophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 52805538
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
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tert-butyl N-[1-[2-[(4-hydroxybenzoyl)amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55869614
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate (CID 151717909) is tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate is Cc1cc(Cl)cc(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RHYHJVYJZJGXNI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-9-6-12(17)7-11(13(9)20)8-18-14(21)10(2)19-15(22)23-16(3,4)5/h6-7,10,20H,8H2,1-5H3,(H,18,21)(H,19,22)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 342.82 g/mol, XLogP of 2.88, 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-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 151717909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).