3-(pentylamino)prop-2-enoic acid

C8H15NO2 — CID 87260635

IUPAC3-(pentylamino)prop-2-enoic acid
SMILESCCCCCNC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-2-3-4-6-9-7-5-8(10)11/h5,7,9H,2-4,6H2,1H3,(H,10,11)
InChIKeyJAIYJRVWOYVFES-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.36
Rot. Bonds6

About 3-(pentylamino)prop-2-enoic acid

3-(pentylamino)prop-2-enoic acid (PubChem CID 87260635) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-(pentylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(pentylamino)prop-2-enoic acid
PubChem CID87260635
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-(pentylamino)prop-2-enoic acid
SMILESCCCCCNC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-2-3-4-6-9-7-5-8(10)11/h5,7,9H,2-4,6H2,1H3,(H,10,11)
InChIKeyJAIYJRVWOYVFES-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.36
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

(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid
CID 106004062
3-(ethylamino)prop-2-enoic acid
CID 87091440
but-2-enedioic acid;undecane
CID 157202832
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
but-2-enoic acid;tetracosane
CID 159276528
(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid
CID 106305455
acetic acid;N'-octadec-1-enylpropane-1,3-diamine
CID 162315882
N-[(E)-prop-1-enyl]dodecan-1-amine
CID 88674859
13-(nonylamino)-4-oxotridec-2-enoic acid
CID 140957644
(E)-3-(hexylamino)-2-methylprop-2-enoic acid
CID 87504773
ethane;N-pentylformamide
CID 145350301
N-tetracosylformamide
CID 54077607

Frequently Asked Questions

What is the IUPAC name of 3-(pentylamino)prop-2-enoic acid?
The IUPAC name of 3-(pentylamino)prop-2-enoic acid (CID 87260635) is 3-(pentylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(pentylamino)prop-2-enoic acid?
The canonical SMILES for 3-(pentylamino)prop-2-enoic acid is CCCCCNC=CC(=O)O.
What is the InChIKey of 3-(pentylamino)prop-2-enoic acid?
The InChIKey is JAIYJRVWOYVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-3-4-6-9-7-5-8(10)11/h5,7,9H,2-4,6H2,1H3,(H,10,11).
What are the key properties of 3-(pentylamino)prop-2-enoic acid?
3-(pentylamino)prop-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylamino)prop-2-enoic acid is sourced from PubChem (CID 87260635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).