(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

C19H30N2O4 — CID 122100129

IUPAC(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCC(=O)N(C)CCOc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-6-15(4)18(19(23)24)20-12-17(22)21(5)7-8-25-16-10-13(2)9-14(3)11-16/h9-11,15,18,20H,6-8,12H2,1-5H3,(H,23,24)/t15-,18?/m0/s1
InChIKeyOCIGUNJJVJENBM-BUSXIPJBSA-N
MW350.46 g/mol
LogP2.23
Rot. Bonds10

About (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100129) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100129
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCC(=O)N(C)CCOc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-6-15(4)18(19(23)24)20-12-17(22)21(5)7-8-25-16-10-13(2)9-14(3)11-16/h9-11,15,18,20H,6-8,12H2,1-5H3,(H,23,24)/t15-,18?/m0/s1
InChIKeyOCIGUNJJVJENBM-BUSXIPJBSA-N
XLogP2.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62639499
5-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N,4-dimethylpentanamide
CID 82013924
2-acetamido-N-[2-(3,5-dimethylphenoxy)ethyl]-N,3-dimethylbutanamide
CID 18119674
2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide
CID 113219438
methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60682012
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 60683403
N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 110020096
(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099933
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
3-(3,5-dimethylphenoxy)-N,N-di(propan-2-yl)propanamide
CID 56530010

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100129) is (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)C(NCC(=O)N(C)CCOc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is OCIGUNJJVJENBM-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-6-15(4)18(19(23)24)20-12-17(22)21(5)7-8-25-16-10-13(2)9-14(3)11-16/h9-11,15,18,20H,6-8,12H2,1-5H3,(H,23,24)/t15-,18?/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).