(2S)-2-(2-methylprop-2-enoylamino)pentanediamide

C9H15N3O3 — CID 54561503

IUPAC(2S)-2-(2-methylprop-2-enoylamino)pentanediamide
SMILESC=C(C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C9H15N3O3/c1-5(2)9(15)12-6(8(11)14)3-4-7(10)13/h6H,1,3-4H2,2H3,(H2,10,13)(H2,11,14)(H,12,15)/t6-/m0/s1
InChIKeyZQWJDWOJXVKECG-LURJTMIESA-N
MW213.24 g/mol
LogP-1.20
Rot. Bonds6

About (2S)-2-(2-methylprop-2-enoylamino)pentanediamide

(2S)-2-(2-methylprop-2-enoylamino)pentanediamide (PubChem CID 54561503) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2S)-2-(2-methylprop-2-enoylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-2-(2-methylprop-2-enoylamino)pentanediamide
PubChem CID54561503
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name(2S)-2-(2-methylprop-2-enoylamino)pentanediamide
SMILESC=C(C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C9H15N3O3/c1-5(2)9(15)12-6(8(11)14)3-4-7(10)13/h6H,1,3-4H2,2H3,(H2,10,13)(H2,11,14)(H,12,15)/t6-/m0/s1
InChIKeyZQWJDWOJXVKECG-LURJTMIESA-N
XLogP-1.20
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-1.20
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylprop-2-enoylamino)pentanediamide?
The IUPAC name of (2S)-2-(2-methylprop-2-enoylamino)pentanediamide (CID 54561503) is (2S)-2-(2-methylprop-2-enoylamino)pentanediamide.
What is the SMILES notation for (2S)-2-(2-methylprop-2-enoylamino)pentanediamide?
The canonical SMILES for (2S)-2-(2-methylprop-2-enoylamino)pentanediamide is C=C(C)C(=O)N[C@@H](CCC(N)=O)C(N)=O.
What is the InChIKey of (2S)-2-(2-methylprop-2-enoylamino)pentanediamide?
The InChIKey is ZQWJDWOJXVKECG-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O3/c1-5(2)9(15)12-6(8(11)14)3-4-7(10)13/h6H,1,3-4H2,2H3,(H2,10,13)(H2,11,14)(H,12,15)/t6-/m0/s1.
What are the key properties of (2S)-2-(2-methylprop-2-enoylamino)pentanediamide?
(2S)-2-(2-methylprop-2-enoylamino)pentanediamide has a molecular weight of 213.24 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylprop-2-enoylamino)pentanediamide is sourced from PubChem (CID 54561503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).