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

C9H16ClNO4 — CID 155070287

IUPAC2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)OC(C)Cl)C(=O)O
InChIInChI=1S/C9H16ClNO4/c1-4-5(2)7(8(12)13)11-9(14)15-6(3)10/h5-7H,4H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyPJDZNICXYTUIBC-UHFFFAOYSA-N
MW237.68 g/mol
LogP1.80
Rot. Bonds5

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

2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid (PubChem CID 155070287) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid
PubChem CID155070287
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Name2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)OC(C)Cl)C(=O)O
InChIInChI=1S/C9H16ClNO4/c1-4-5(2)7(8(12)13)11-9(14)15-6(3)10/h5-7H,4H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyPJDZNICXYTUIBC-UHFFFAOYSA-N
XLogP1.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
2-(methoxycarbonylamino)-3-methylpentanoic acid;pyridine
CID 174326195
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid (CID 155070287) is 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)OC(C)Cl)C(=O)O.
What is the InChIKey of 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid?
The InChIKey is PJDZNICXYTUIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4/c1-4-5(2)7(8(12)13)11-9(14)15-6(3)10/h5-7H,4H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid?
2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid has a molecular weight of 237.68 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 155070287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).