2-(2-hydroxypropanoylamino)-3-methylpentanoate

C9H16NO4- — CID 156738738

IUPAC2-(2-hydroxypropanoylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(C)O)C(=O)[O-]
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-8(12)6(3)11/h5-7,11H,4H2,1-3H3,(H,10,12)(H,13,14)/p-1
InChIKeyJYNQEELVVSUBGX-UHFFFAOYSA-M
MW202.23 g/mol
LogP-1.35
Rot. Bonds5

About 2-(2-hydroxypropanoylamino)-3-methylpentanoate

2-(2-hydroxypropanoylamino)-3-methylpentanoate (PubChem CID 156738738) has the molecular formula C9H16NO4- and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-(2-hydroxypropanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Name2-(2-hydroxypropanoylamino)-3-methylpentanoate
PubChem CID156738738
Molecular FormulaC9H16NO4-
Molecular Weight202.23 g/mol
Exact Mass202.11
IUPAC Name2-(2-hydroxypropanoylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(C)O)C(=O)[O-]
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-8(12)6(3)11/h5-7,11H,4H2,1-3H3,(H,10,12)(H,13,14)/p-1
InChIKeyJYNQEELVVSUBGX-UHFFFAOYSA-M
XLogP-1.35
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
CID 86308194
(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
CID 7010535
(2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
CID 6956443
(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
CID 122198223
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
CID 2025662
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 101466455

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropanoylamino)-3-methylpentanoate?
The IUPAC name of 2-(2-hydroxypropanoylamino)-3-methylpentanoate (CID 156738738) is 2-(2-hydroxypropanoylamino)-3-methylpentanoate.
What is the SMILES notation for 2-(2-hydroxypropanoylamino)-3-methylpentanoate?
The canonical SMILES for 2-(2-hydroxypropanoylamino)-3-methylpentanoate is CCC(C)C(NC(=O)C(C)O)C(=O)[O-].
What is the InChIKey of 2-(2-hydroxypropanoylamino)-3-methylpentanoate?
The InChIKey is JYNQEELVVSUBGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-8(12)6(3)11/h5-7,11H,4H2,1-3H3,(H,10,12)(H,13,14)/p-1.
What are the key properties of 2-(2-hydroxypropanoylamino)-3-methylpentanoate?
2-(2-hydroxypropanoylamino)-3-methylpentanoate has a molecular weight of 202.23 g/mol, XLogP of -1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropanoylamino)-3-methylpentanoate is sourced from PubChem (CID 156738738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).