3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid

C9H16N2O3 — CID 157020825

IUPAC3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid
SMILESC/C=C\C(=O)NCCNCCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-3-8(12)11-7-6-10-5-4-9(13)14/h2-3,10H,4-7H2,1H3,(H,11,12)(H,13,14)/b3-2-
InChIKeyMRUDSVJJZJHSTI-IHWYPQMZSA-N
MW200.24 g/mol
LogP-0.26
Rot. Bonds7

About 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid

3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid (PubChem CID 157020825) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid
PubChem CID157020825
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid
SMILESC/C=C\C(=O)NCCNCCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-3-8(12)11-7-6-10-5-4-9(13)14/h2-3,10H,4-7H2,1H3,(H,11,12)(H,13,14)/b3-2-
InChIKeyMRUDSVJJZJHSTI-IHWYPQMZSA-N
XLogP-0.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.26
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

Antibiotic A 19009
CID 6439822
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CID 44380140
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
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3-(But-2-enoylamino)propanoic acid
CID 54507045
N-[3-(carboxymethyldimethylamino) propyl]acrylamide
CID 86716461
3-[Dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate
CID 87122204
acetic acid;N-(2-aminoethyl)-2-methylprop-2-enamide;azane
CID 88199184
3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoic acid
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CID 90457244

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid (CID 157020825) is 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid is C/C=C\C(=O)NCCNCCC(=O)O.
What is the InChIKey of 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid?
The InChIKey is MRUDSVJJZJHSTI-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-3-8(12)11-7-6-10-5-4-9(13)14/h2-3,10H,4-7H2,1H3,(H,11,12)(H,13,14)/b3-2-.
What are the key properties of 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid?
3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(Z)-but-2-enoyl]amino]ethylamino]propanoic acid is sourced from PubChem (CID 157020825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).