2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid

C9H16ClNO2 — CID 106439197

IUPAC2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
SMILESCC(=CCl)CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H16ClNO2/c1-6(2)8(9(12)13)11-5-7(3)4-10/h4,6,8,11H,5H2,1-3H3,(H,12,13)
InChIKeyDOQAQQVUBXDFBY-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.83
Rot. Bonds5

About 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid

2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid (PubChem CID 106439197) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
PubChem CID106439197
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
SMILESCC(=CCl)CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H16ClNO2/c1-6(2)8(9(12)13)11-5-7(3)4-10/h4,6,8,11H,5H2,1-3H3,(H,12,13)
InChIKeyDOQAQQVUBXDFBY-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369
2-[(3-chloro-2-methylprop-2-enyl)amino]propan-1-ol
CID 106437749
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutan-1-ol
CID 106438226
2-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468179
N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine
CID 106440126
2-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468727
methyl 2-[(3-chloro-2-methylprop-2-enyl)amino]-4-methylpentanoate
CID 106437639
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005
2-[[2-(cyclohexylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468322

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid (CID 106439197) is 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid is CC(=CCl)CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid?
The InChIKey is DOQAQQVUBXDFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-6(2)8(9(12)13)11-5-7(3)4-10/h4,6,8,11H,5H2,1-3H3,(H,12,13).
What are the key properties of 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid?
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid has a molecular weight of 205.68 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 106439197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).