2-(prop-2-enoylamino)heptanoic acid

C10H17NO3 — CID 22904718

IUPAC2-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)NC(CCCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-6-7-8(10(13)14)11-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyZQAURZOSXURFMB-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds7

About 2-(prop-2-enoylamino)heptanoic acid

2-(prop-2-enoylamino)heptanoic acid (PubChem CID 22904718) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)heptanoic acid.

Molecular Properties

Compound Name2-(prop-2-enoylamino)heptanoic acid
PubChem CID22904718
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)NC(CCCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-6-7-8(10(13)14)11-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyZQAURZOSXURFMB-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
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

N-acetyl-2-aminooctanoic acid
CID 95555
N2-(2-Methylacryloyl)-L-lysine
CID 18634837
(2r)-2-Amino-7-{[(1r)-1-Carboxyethyl]amino}-7-Oxoheptanoic Acid
CID 16214793
Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
11-(Acryloylamino)undecanoic acid
CID 235171
2-Acetamidonon-8-enoic acid
CID 16655536
2-Acetamidoheptanoic acid
CID 227941
(Acryloylamino)undecanoic acid
CID 19364831
12-Acrylamido dodecanoic acid
CID 20026787
Crotonyllysine
CID 22838750

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)heptanoic acid?
The IUPAC name of 2-(prop-2-enoylamino)heptanoic acid (CID 22904718) is 2-(prop-2-enoylamino)heptanoic acid.
What is the SMILES notation for 2-(prop-2-enoylamino)heptanoic acid?
The canonical SMILES for 2-(prop-2-enoylamino)heptanoic acid is C=CC(=O)NC(CCCCC)C(=O)O.
What is the InChIKey of 2-(prop-2-enoylamino)heptanoic acid?
The InChIKey is ZQAURZOSXURFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-6-7-8(10(13)14)11-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(prop-2-enoylamino)heptanoic acid?
2-(prop-2-enoylamino)heptanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)heptanoic acid is sourced from PubChem (CID 22904718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).