2-(1-carboxyethylamino)-3-methylpentanoic acid

C9H17NO4 — CID 155253575

IUPAC2-(1-carboxyethylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeySGRBVWIYXFFROW-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.55
Rot. Bonds6

About 2-(1-carboxyethylamino)-3-methylpentanoic acid

2-(1-carboxyethylamino)-3-methylpentanoic acid (PubChem CID 155253575) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(1-carboxyethylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylamino)-3-methylpentanoic acid
PubChem CID155253575
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-(1-carboxyethylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeySGRBVWIYXFFROW-UHFFFAOYSA-N
XLogP0.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
CID 139900903
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
(2S,3S)-2-(2-aminoethylamino)-3-methylpentanoic acid
CID 71365518
(2S,3S)-2-(2-acetylhydrazinyl)-3-methylpentanoic acid
CID 151986208
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(1-carboxyethylamino)-3-methylpentanoic acid (CID 155253575) is 2-(1-carboxyethylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(1-carboxyethylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(1-carboxyethylamino)-3-methylpentanoic acid is CCC(C)C(NC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylamino)-3-methylpentanoic acid?
The InChIKey is SGRBVWIYXFFROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1-carboxyethylamino)-3-methylpentanoic acid?
2-(1-carboxyethylamino)-3-methylpentanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylamino)-3-methylpentanoic acid is sourced from PubChem (CID 155253575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).