(2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid

C13H22N2O4 — CID 54274989

IUPAC(2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid
SMILESCC(C)C(=O)NCCC[C@H](NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(2)11(16)14-7-3-4-10(13(18)19)15-12(17)9-5-6-9/h8-10H,3-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyRMUIVMLHLYFUDQ-JTQLQIEISA-N
MW270.33 g/mol
LogP0.52
Rot. Bonds8

About (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid

(2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid (PubChem CID 54274989) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid
PubChem CID54274989
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid
SMILESCC(C)C(=O)NCCC[C@H](NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(2)11(16)14-7-3-4-10(13(18)19)15-12(17)9-5-6-9/h8-10H,3-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyRMUIVMLHLYFUDQ-JTQLQIEISA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid (CID 54274989) is (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid is CC(C)C(=O)NCCC[C@H](NC(=O)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid?
The InChIKey is RMUIVMLHLYFUDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8(2)11(16)14-7-3-4-10(13(18)19)15-12(17)9-5-6-9/h8-10H,3-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid?
(2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid is sourced from PubChem (CID 54274989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).