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

C9H17NO2 — CID 103231814

IUPAC2-[(pentan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CCC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-8(3)10-6-7(2)9(11)12/h8,10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyUOSUEQFAJJTLAW-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.41
Rot. Bonds6

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

2-[(pentan-2-ylamino)methyl]prop-2-enoic acid (PubChem CID 103231814) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(pentan-2-ylamino)methyl]prop-2-enoic acid
PubChem CID103231814
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[(pentan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CCC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-8(3)10-6-7(2)9(11)12/h8,10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyUOSUEQFAJJTLAW-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-Fluorobutylamino)-2-methylidenebutanoic acid
CID 87752724
2-[(5,5,5-Trifluoropentylamino)methyl]prop-2-enoic acid
CID 103262036
2-[(4,4,4-Trifluorobutan-2-ylamino)methyl]prop-2-enoic acid
CID 105942321
3-(Tert-butylamino)-2-methylidenepentanoic acid
CID 15720384
2-(Ethylaminomethyl)prop-2-enoic acid
CID 17787601
3-(Ethylamino)-2-methylidenepentanoic acid
CID 17825261
2-(Methylaminomethyl)prop-2-enoic acid
CID 20146063
3-(Tert-butylamino)-2-methylidenebutanoic acid
CID 22389688
3-(Butylamino)-2-methylidenepentanoic acid
CID 23116165
2-[(Propan-2-ylamino)methyl]prop-2-enoic acid
CID 23286806
2-[(Tert-butylamino)methyl]prop-2-enoic acid
CID 56979824
2-Methylidene-3-(prop-2-enylamino)butanoic acid
CID 87250383

Frequently Asked Questions

What is the IUPAC name of 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid (CID 103231814) is 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid is C=C(CNC(C)CCC)C(=O)O.
What is the InChIKey of 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid?
The InChIKey is UOSUEQFAJJTLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-8(3)10-6-7(2)9(11)12/h8,10H,2,4-6H2,1,3H3,(H,11,12).
What are the key properties of 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid?
2-[(pentan-2-ylamino)methyl]prop-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 2-[(pentan-2-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103231814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).