(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid

C9H17NO4 — CID 167494380

IUPAC(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid
SMILESCCN(C)[C@@](C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-4-10(3)9(2,8(13)14)6-5-7(11)12/h4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyVPISVIXYMZETBG-VIFPVBQESA-N
MW203.24 g/mol
LogP0.65
Rot. Bonds6

About (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid

(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid (PubChem CID 167494380) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid
PubChem CID167494380
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid
SMILESCCN(C)[C@@](C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-4-10(3)9(2,8(13)14)6-5-7(11)12/h4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyVPISVIXYMZETBG-VIFPVBQESA-N
XLogP0.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[ethyl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 91206478
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4,4-dimethylhexanoic acid
CID 12563914
(4R)-4-[ethyl(methyl)amino]-4-methylhexan-3-one
CID 163846175
2-(diethylamino)-2-methylbutanoic acid
CID 43803567
4-methyl-4-propylheptanoic acid
CID 155199633
4-[[ethyl(propyl)carbamoyl]amino]-4-methylpentanoic acid
CID 62048521
2-[bis(2-carboxybutan-2-yl)amino]-2-methylbutanoic acid
CID 88755093
4-amino-4-methylpentanoic acid
CID 158438218
1,1-bis(diethylamino)ethanol;butanedioic acid
CID 175360043
2-[2,2-dimethylpropyl(methyl)amino]-2,5-dimethylhexanoic acid
CID 114999892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid?
The IUPAC name of (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid (CID 167494380) is (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid.
What is the SMILES notation for (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid?
The canonical SMILES for (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid is CCN(C)[C@@](C)(CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid?
The InChIKey is VPISVIXYMZETBG-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-10(3)9(2,8(13)14)6-5-7(11)12/h4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid?
(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid has a molecular weight of 203.24 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid is sourced from PubChem (CID 167494380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).