(Z)-4-(butylamino)-2-methylbut-2-enoic acid

C9H17NO2 — CID 21470582

IUPAC(Z)-4-(butylamino)-2-methylbut-2-enoic acid
SMILESCCCCNC/C=C(/C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-4-6-10-7-5-8(2)9(11)12/h5,10H,3-4,6-7H2,1-2H3,(H,11,12)/b8-5-
InChIKeyLJJIYWGIDVCRRZ-YVMONPNESA-N
MW171.24 g/mol
LogP1.41
Rot. Bonds6

About (Z)-4-(butylamino)-2-methylbut-2-enoic acid

(Z)-4-(butylamino)-2-methylbut-2-enoic acid (PubChem CID 21470582) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (Z)-4-(butylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(butylamino)-2-methylbut-2-enoic acid
PubChem CID21470582
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(Z)-4-(butylamino)-2-methylbut-2-enoic acid
SMILESCCCCNC/C=C(/C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-4-6-10-7-5-8(2)9(11)12/h5,10H,3-4,6-7H2,1-2H3,(H,11,12)/b8-5-
InChIKeyLJJIYWGIDVCRRZ-YVMONPNESA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Dihydro-1H-pyrrole-3-carboxylic acid
CID 44317253
4-Amino-2-methylbut-2-enoic acid
CID 10103145
2,5-dihydro-1H-pyrrole-3-carboxylic acid hydrochloride
CID 163353787
CID 54336498
CID 54336498
4-(Diethylamino)-2-methylbut-2-enoic acid
CID 3019756
4-(Diethylamino)-2-methyl-2-butenoic acid
CID 6365949
N-allyl citraconamic acid
CID 129721120
2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
2-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
4-(2,2-Difluoroethylamino)-2-methylbut-2-enoic acid
CID 103260404
2-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261896
3-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261909

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(butylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(butylamino)-2-methylbut-2-enoic acid (CID 21470582) is (Z)-4-(butylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(butylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(butylamino)-2-methylbut-2-enoic acid is CCCCNC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-(butylamino)-2-methylbut-2-enoic acid?
The InChIKey is LJJIYWGIDVCRRZ-YVMONPNESA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-6-10-7-5-8(2)9(11)12/h5,10H,3-4,6-7H2,1-2H3,(H,11,12)/b8-5-.
What are the key properties of (Z)-4-(butylamino)-2-methylbut-2-enoic acid?
(Z)-4-(butylamino)-2-methylbut-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(butylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 21470582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).