2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid

C10H19NO3 — CID 106162293

IUPAC2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCC(C)CO)C(=O)O
InChIInChI=1S/C10H19NO3/c1-8(7-12)4-3-5-11-6-9(2)10(13)14/h8,11-12H,2-7H2,1H3,(H,13,14)
InChIKeyKBPIGNXDBKRSQD-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.63
Rot. Bonds8

About 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid

2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid (PubChem CID 106162293) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
PubChem CID106162293
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCC(C)CO)C(=O)O
InChIInChI=1S/C10H19NO3/c1-8(7-12)4-3-5-11-6-9(2)10(13)14/h8,11-12H,2-7H2,1H3,(H,13,14)
InChIKeyKBPIGNXDBKRSQD-UHFFFAOYSA-N
XLogP0.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-(2-methylpropoxy)ethylamino]methyl]prop-2-enoic acid
CID 103267625
2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
CID 103245619
2-[(5-hydroxy-4-methylpentyl)amino]-N-(3-methoxypropyl)acetamide
CID 114151909
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
5-(butylamino)-2-methylpentan-1-ol
CID 106158336
5-(hept-6-enylamino)-2-methylpentan-1-ol
CID 106160063
2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
CID 103251014
methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
CID 106160216
2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
CID 103256228
2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid
CID 106158405
8-hydroxy-6-methyl-2-methylideneoctanoic acid
CID 87276335
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)propanamide
CID 106161371

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid (CID 106162293) is 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid is C=C(CNCCCC(C)CO)C(=O)O.
What is the InChIKey of 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid?
The InChIKey is KBPIGNXDBKRSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(7-12)4-3-5-11-6-9(2)10(13)14/h8,11-12H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid?
2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106162293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).