(2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid

C13H20N2O2 — CID 142634333

IUPAC(2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid
SMILES[2H]c1c(C)cccc1N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-10-5-4-6-11(9-10)15-12(13(16)17)7-2-3-8-14/h4-6,9,12,15H,2-3,7-8,14H2,1H3,(H,16,17)/t12-/m0/s1/i9D
InChIKeyBUKLPWHGJDDBMF-VVXDVERMSA-N
MW237.32 g/mol
LogP1.99
Rot. Bonds7

About (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid

(2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid (PubChem CID 142634333) has the molecular formula C13H20N2O2 and a molecular weight of 237.32 g/mol. Its IUPAC name is (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid
PubChem CID142634333
Molecular FormulaC13H20N2O2
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name(2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid
SMILES[2H]c1c(C)cccc1N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-10-5-4-6-11(9-10)15-12(13(16)17)7-2-3-8-14/h4-6,9,12,15H,2-3,7-8,14H2,1H3,(H,16,17)/t12-/m0/s1/i9D
InChIKeyBUKLPWHGJDDBMF-VVXDVERMSA-N
XLogP1.99
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylanilino)heptanoic acid
CID 54890661
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
2-(4-methylanilino)heptanoic acid
CID 54889807
(2S)-2-anilinopentanoic acid
CID 22847649
2-(4-methylanilino)nonanoic acid
CID 63524441
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
(2S)-6-amino-2-(1H-pyrazol-4-ylamino)hexanoic acid
CID 172756279
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-6-amino-N,N-dimethyl-2-[3-(trifluoromethyl)anilino]hexanamide
CID 68650829
(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid
CID 69230374
(2S)-5-amino-2-(naphthalen-1-ylamino)pentanoic acid
CID 141020858

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid (CID 142634333) is (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid is [2H]c1c(C)cccc1N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid?
The InChIKey is BUKLPWHGJDDBMF-VVXDVERMSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-5-4-6-11(9-10)15-12(13(16)17)7-2-3-8-14/h4-6,9,12,15H,2-3,7-8,14H2,1H3,(H,16,17)/t12-/m0/s1/i9D.
What are the key properties of (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid?
(2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid has a molecular weight of 237.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(2-deuterio-3-methylanilino)hexanoic acid is sourced from PubChem (CID 142634333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).