[(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid

C18H30N2O4 — CID 141067649

IUPAC[(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid
SMILESCc1cccc(C)c1NCCC[C@@H](CO)N(OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H30N2O4/c1-13-8-6-9-14(2)16(13)19-11-7-10-15(12-21)20(17(22)23)24-18(3,4)5/h6,8-9,15,19,21H,7,10-12H2,1-5H3,(H,22,23)/t15-/m0/s1
InChIKeyVVVUXHHEQSELFK-HNNXBMFYSA-N
MW338.45 g/mol
LogP3.57
Rot. Bonds8

About [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid

[(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid (PubChem CID 141067649) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid.

Molecular Properties

Compound Name[(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid
PubChem CID141067649
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name[(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid
SMILESCc1cccc(C)c1NCCC[C@@H](CO)N(OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H30N2O4/c1-13-8-6-9-14(2)16(13)19-11-7-10-15(12-21)20(17(22)23)24-18(3,4)5/h6,8-9,15,19,21H,7,10-12H2,1-5H3,(H,22,23)/t15-/m0/s1
InChIKeyVVVUXHHEQSELFK-HNNXBMFYSA-N
XLogP3.57
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
1-amino-5-(2,6-dimethylanilino)-1-phenoxypentan-2-ol
CID 20520919
2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid
CID 70621900
sodium 5-(2,6-dimethylanilino)pentanoate
CID 21362135
N-butyl-2-(2,6-dimethylanilino)acetamide
CID 54818393
N-tert-butyl-3-(2,6-dimethylanilino)propanamide
CID 109031328
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The IUPAC name of [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid (CID 141067649) is [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid.
What is the SMILES notation for [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The canonical SMILES for [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid is Cc1cccc(C)c1NCCC[C@@H](CO)N(OC(C)(C)C)C(=O)O.
What is the InChIKey of [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
The InChIKey is VVVUXHHEQSELFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-13-8-6-9-14(2)16(13)19-11-7-10-15(12-21)20(17(22)23)24-18(3,4)5/h6,8-9,15,19,21H,7,10-12H2,1-5H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid?
[(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid has a molecular weight of 338.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(2,6-dimethylanilino)-1-hydroxypentan-2-yl]-[(2-methylpropan-2-yl)oxy]carbamic acid is sourced from PubChem (CID 141067649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).