(2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid

C9H14N2O4 — CID 61143335

IUPAC(2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid
SMILESCC=CC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2-3,6H,4-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyDEMKMJPDDRKLJQ-LURJTMIESA-N
MW214.22 g/mol
LogP-0.60
Rot. Bonds6

About (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid (PubChem CID 61143335) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid
PubChem CID61143335
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid
SMILESCC=CC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2-3,6H,4-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyDEMKMJPDDRKLJQ-LURJTMIESA-N
XLogP-0.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 14728496
(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]pentanedioic acid
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(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
N-(deca-2E,4E,7Z-trienoyl)-L-glutamine
CID 138376559
((2E,4Z,7Z)-deca-2,4,7-trienoyl)-L-glutamine
CID 138376561
Boletocrocin G
CID 100927527
L-N-(3-methylhex-2-enoyl)-glutamine
CID 87730065
Crotonyllysine
CID 22838750
N-Acryloyl-L-glutamic acid
CID 22842573
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
N-Docosahexaenoyl glutamine
CID 52922073
(2R)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
CID 155426123

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid (CID 61143335) is (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid is CC=CC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid?
The InChIKey is DEMKMJPDDRKLJQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2-3,6H,4-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(but-2-enoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 61143335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).