methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate

C13H18ClNO3 — CID 61142716

IUPACmethyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C13H18ClNO3/c1-8(2)12(13(17)18-3)15-7-9-6-10(14)4-5-11(9)16/h4-6,8,12,15-16H,7H2,1-3H3/t12-/m0/s1
InChIKeyMIHQTMQABKKAJN-LBPRGKRZSA-N
MW271.74 g/mol
LogP2.33
Rot. Bonds5

About methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate (PubChem CID 61142716) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
PubChem CID61142716
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C13H18ClNO3/c1-8(2)12(13(17)18-3)15-7-9-6-10(14)4-5-11(9)16/h4-6,8,12,15-16H,7H2,1-3H3/t12-/m0/s1
InChIKeyMIHQTMQABKKAJN-LBPRGKRZSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 43726101
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
4-chloro-2-[(2-hydroxypropylamino)methyl]phenol
CID 43499358
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate (CID 61142716) is methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1cc(Cl)ccc1O)C(C)C.
What is the InChIKey of methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate?
The InChIKey is MIHQTMQABKKAJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(2)12(13(17)18-3)15-7-9-6-10(14)4-5-11(9)16/h4-6,8,12,15-16H,7H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate has a molecular weight of 271.74 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 61142716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).