4-(4-aminobutylamino)but-2-enoic acid

C8H16N2O2 — CID 91073878

IUPAC4-(4-aminobutylamino)but-2-enoic acid
SMILESNCCCCNCC=CC(=O)O
InChIInChI=1S/C8H16N2O2/c9-5-1-2-6-10-7-3-4-8(11)12/h3-4,10H,1-2,5-7,9H2,(H,11,12)
InChIKeyDSHSXWAVRUSGRP-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.04
Rot. Bonds7

About 4-(4-aminobutylamino)but-2-enoic acid

4-(4-aminobutylamino)but-2-enoic acid (PubChem CID 91073878) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(4-aminobutylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-aminobutylamino)but-2-enoic acid
PubChem CID91073878
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4-(4-aminobutylamino)but-2-enoic acid
SMILESNCCCCNCC=CC(=O)O
InChIInChI=1S/C8H16N2O2/c9-5-1-2-6-10-7-3-4-8(11)12/h3-4,10H,1-2,5-7,9H2,(H,11,12)
InChIKeyDSHSXWAVRUSGRP-UHFFFAOYSA-N
XLogP-0.04
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.04
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

N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid
CID 173087831
15-(3-carboxyprop-2-enylamino)pentadecanoic acid
CID 174048267
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
CID 103250636
(E)-14-aminotetradec-2-enoic acid;hydrochloride
CID 25028644
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid
CID 103263443
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716
7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid
CID 171151929
(E)-4-[(2-ethoxy-2-oxoethyl)amino]but-2-enoic acid
CID 103239568

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylamino)but-2-enoic acid?
The IUPAC name of 4-(4-aminobutylamino)but-2-enoic acid (CID 91073878) is 4-(4-aminobutylamino)but-2-enoic acid.
What is the SMILES notation for 4-(4-aminobutylamino)but-2-enoic acid?
The canonical SMILES for 4-(4-aminobutylamino)but-2-enoic acid is NCCCCNCC=CC(=O)O.
What is the InChIKey of 4-(4-aminobutylamino)but-2-enoic acid?
The InChIKey is DSHSXWAVRUSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c9-5-1-2-6-10-7-3-4-8(11)12/h3-4,10H,1-2,5-7,9H2,(H,11,12).
What are the key properties of 4-(4-aminobutylamino)but-2-enoic acid?
4-(4-aminobutylamino)but-2-enoic acid has a molecular weight of 172.23 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)but-2-enoic acid is sourced from PubChem (CID 91073878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).