(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid

C18H29NO3 — CID 122099927

IUPAC(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCCOc1ccc(C(C)C)c(C)c1)C(=O)O
InChIInChI=1S/C18H29NO3/c1-6-13(4)17(18(20)21)19-9-10-22-15-7-8-16(12(2)3)14(5)11-15/h7-8,11-13,17,19H,6,9-10H2,1-5H3,(H,20,21)/t13-,17-/m0/s1
InChIKeyHTZXUZKOCTXJDD-GUYCJALGSA-N
MW307.43 g/mol
LogP3.59
Rot. Bonds9

About (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid

(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid (PubChem CID 122099927) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
PubChem CID122099927
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCCOc1ccc(C(C)C)c(C)c1)C(=O)O
InChIInChI=1S/C18H29NO3/c1-6-13(4)17(18(20)21)19-9-10-22-15-7-8-16(12(2)3)14(5)11-15/h7-8,11-13,17,19H,6,9-10H2,1-5H3,(H,20,21)/t13-,17-/m0/s1
InChIKeyHTZXUZKOCTXJDD-GUYCJALGSA-N
XLogP3.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
CID 122100137
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 2182357
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198
3-methyl-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 60690385
2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468670
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
CID 2922383
2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
3-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]pentanamide
CID 78773340
N-[2-(4-methylphenoxy)ethyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19174758
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid (CID 122099927) is (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid is CC[C@H](C)[C@H](NCCOc1ccc(C(C)C)c(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid?
The InChIKey is HTZXUZKOCTXJDD-GUYCJALGSA-N. The full InChI is InChI=1S/C18H29NO3/c1-6-13(4)17(18(20)21)19-9-10-22-15-7-8-16(12(2)3)14(5)11-15/h7-8,11-13,17,19H,6,9-10H2,1-5H3,(H,20,21)/t13-,17-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid has a molecular weight of 307.43 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid is sourced from PubChem (CID 122099927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).