(2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid

C13H23N3O4 — CID 10613142

IUPAC(2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h9-10H,1-8H2,(H,16,17)(H,18,19)(H3,14,15,20)/t10-/m0/s1
InChIKeyJAWYMTNYSRCZGV-JTQLQIEISA-N
MW285.34 g/mol
LogP0.58
Rot. Bonds7

About (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid

(2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid (PubChem CID 10613142) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid
PubChem CID10613142
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h9-10H,1-8H2,(H,16,17)(H,18,19)(H3,14,15,20)/t10-/m0/s1
InChIKeyJAWYMTNYSRCZGV-JTQLQIEISA-N
XLogP0.58
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.58
H-Bond Donors ≤ 54
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)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid (CID 10613142) is (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid is NC(=O)NCCC[C@H](NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid?
The InChIKey is JAWYMTNYSRCZGV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h9-10H,1-8H2,(H,16,17)(H,18,19)(H3,14,15,20)/t10-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid?
(2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-(cyclohexanecarbonylamino)pentanoic acid is sourced from PubChem (CID 10613142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).