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

C9H17NO2 — CID 103230921

IUPAC2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)(C)CC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-5-9(3,4)10-6-7(2)8(11)12/h10H,2,5-6H2,1,3-4H3,(H,11,12)
InChIKeyVLEIWABBQXGKLT-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.41
Rot. Bonds5

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

2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid (PubChem CID 103230921) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid
PubChem CID103230921
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)(C)CC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-5-9(3,4)10-6-7(2)8(11)12/h10H,2,5-6H2,1,3-4H3,(H,11,12)
InChIKeyVLEIWABBQXGKLT-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[(t-pentylamino)methyl]acrylate
CID 102391982
2-Carboxyprop-2-enyl(dimethyl)azanium
CID 134854492
2-[(4,4,4-Trifluorobutan-2-ylamino)methyl]prop-2-enoic acid
CID 105942321
2-[[[1-(Trifluoromethyl)cyclopropyl]amino]methyl]prop-2-enoic acid
CID 106215303
2-(Ethylaminomethyl)prop-2-enoic acid
CID 17787601
2-(Methylaminomethyl)prop-2-enoic acid
CID 20146063
3-(Tert-butylamino)-2-methylidenebutanoic acid
CID 22389688
2-[(Propan-2-ylamino)methyl]prop-2-enoic acid
CID 23286806
2-[(Tert-butylamino)methyl]prop-2-enoic acid
CID 56979824
4-(Tert-butylamino)-2-methylbut-2-enoic acid
CID 57220833
2-[(Prop-2-enylamino)methyl]prop-2-enoic acid
CID 87163444
N'-ethylpropane-1,3-diamine;2-methylprop-2-enoic acid
CID 87238124

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid (CID 103230921) is 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid is C=C(CNC(C)(C)CC)C(=O)O.
What is the InChIKey of 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid?
The InChIKey is VLEIWABBQXGKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-9(3,4)10-6-7(2)8(11)12/h10H,2,5-6H2,1,3-4H3,(H,11,12).
What are the key properties of 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid?
2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylbutan-2-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103230921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).