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

C9H14N2O4 — CID 15540140

IUPAC(2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
SMILESC=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-5(2)8(13)11-6(9(14)15)3-4-7(10)12/h6H,1,3-4H2,2H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyDJUUQHNNYFSVBR-LURJTMIESA-N
MW214.22 g/mol
LogP-0.60
Rot. Bonds6

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

(2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid (PubChem CID 15540140) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
PubChem CID15540140
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
SMILESC=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-5(2)8(13)11-6(9(14)15)3-4-7(10)12/h6H,1,3-4H2,2H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyDJUUQHNNYFSVBR-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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(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylidenepentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid (CID 15540140) is (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid is C=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
The InChIKey is DJUUQHNNYFSVBR-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5(2)8(13)11-6(9(14)15)3-4-7(10)12/h6H,1,3-4H2,2H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-5-amino-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(2-methylprop-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-(2-methylprop-2-enoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 15540140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).