2-[(butan-2-ylamino)methyl]prop-2-enoic acid

C8H15NO2 — CID 103231003

IUPAC2-[(butan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CC)C(=O)O
InChIInChI=1S/C8H15NO2/c1-4-7(3)9-5-6(2)8(10)11/h7,9H,2,4-5H2,1,3H3,(H,10,11)
InChIKeyZCFJODSOKWPLHI-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.02
Rot. Bonds5

About 2-[(butan-2-ylamino)methyl]prop-2-enoic acid

2-[(butan-2-ylamino)methyl]prop-2-enoic acid (PubChem CID 103231003) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-[(butan-2-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(butan-2-ylamino)methyl]prop-2-enoic acid
PubChem CID103231003
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-[(butan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CC)C(=O)O
InChIInChI=1S/C8H15NO2/c1-4-7(3)9-5-6(2)8(10)11/h7,9H,2,4-5H2,1,3H3,(H,10,11)
InChIKeyZCFJODSOKWPLHI-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Fluorobutylamino)-2-methylidenebutanoic acid
CID 87752724
2-[(2,2-Difluoropropylamino)methyl]prop-2-enoic acid
CID 163461413
2-Carboxyprop-2-enyl(dimethyl)azanium
CID 134854492
2-[(3,3,3-Trifluoropropylamino)methyl]prop-2-enoic acid
CID 103250350
2-[(2,2-Difluoroethylamino)methyl]prop-2-enoic acid
CID 103260434
2-[(4,4,4-Trifluorobutylamino)methyl]prop-2-enoic acid
CID 103261921
2-[(4,4,4-Trifluorobutan-2-ylamino)methyl]prop-2-enoic acid
CID 105942321
2-(Ethylaminomethyl)prop-2-enoic acid
CID 17787601
3-(Ethylamino)-2-methylidenepentanoic acid
CID 17825261
2-(Acetamidomethyl)prop-2-enoic acid
CID 18513114
2-(Methylaminomethyl)prop-2-enoic acid
CID 20146063
3-(Tert-butylamino)-2-methylidenebutanoic acid
CID 22389688

Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(butan-2-ylamino)methyl]prop-2-enoic acid (CID 103231003) is 2-[(butan-2-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(butan-2-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(butan-2-ylamino)methyl]prop-2-enoic acid is C=C(CNC(C)CC)C(=O)O.
What is the InChIKey of 2-[(butan-2-ylamino)methyl]prop-2-enoic acid?
The InChIKey is ZCFJODSOKWPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-7(3)9-5-6(2)8(10)11/h7,9H,2,4-5H2,1,3H3,(H,10,11).
What are the key properties of 2-[(butan-2-ylamino)methyl]prop-2-enoic acid?
2-[(butan-2-ylamino)methyl]prop-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103231003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).