(2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid

C13H22N2O3 — CID 5275678

IUPAC(2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid
SMILESC=C1C[C@H](N)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-7(2)4-11(13(17)18)15-12(16)9-5-8(3)6-10(9)14/h7,9-11H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyHIJAURCGEQJYDS-VWYCJHECSA-N
MW254.33 g/mol
LogP0.90
Rot. Bonds5

About (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 5275678) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid
PubChem CID5275678
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid
SMILESC=C1C[C@H](N)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-7(2)4-11(13(17)18)15-12(16)9-5-8(3)6-10(9)14/h7,9-11H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyHIJAURCGEQJYDS-VWYCJHECSA-N
XLogP0.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid (CID 5275678) is (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid is C=C1C[C@H](N)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is HIJAURCGEQJYDS-VWYCJHECSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7(2)4-11(13(17)18)15-12(16)9-5-8(3)6-10(9)14/h7,9-11H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S)-2-amino-4-methylidenecyclopentanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 5275678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).