(2S)-2,5-bis(methoxycarbonylamino)pentanoic acid

C9H16N2O6 — CID 10705667

IUPAC(2S)-2,5-bis(methoxycarbonylamino)pentanoic acid
SMILESCOC(=O)NCCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-16-8(14)10-5-3-4-6(7(12)13)11-9(15)17-2/h6H,3-5H2,1-2H3,(H,10,14)(H,11,15)(H,12,13)/t6-/m0/s1
InChIKeyHBAWZIPJDDYKAS-LURJTMIESA-N
MW248.23 g/mol
LogP-0.07
Rot. Bonds6

About (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid

(2S)-2,5-bis(methoxycarbonylamino)pentanoic acid (PubChem CID 10705667) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2,5-bis(methoxycarbonylamino)pentanoic acid
PubChem CID10705667
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(2S)-2,5-bis(methoxycarbonylamino)pentanoic acid
SMILESCOC(=O)NCCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-16-8(14)10-5-3-4-6(7(12)13)11-9(15)17-2/h6H,3-5H2,1-2H3,(H,10,14)(H,11,15)(H,12,13)/t6-/m0/s1
InChIKeyHBAWZIPJDDYKAS-LURJTMIESA-N
XLogP-0.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2,5-bis(methoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid (CID 10705667) is (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid is COC(=O)NCCC[C@H](NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid?
The InChIKey is HBAWZIPJDDYKAS-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O6/c1-16-8(14)10-5-3-4-6(7(12)13)11-9(15)17-2/h6H,3-5H2,1-2H3,(H,10,14)(H,11,15)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid?
(2S)-2,5-bis(methoxycarbonylamino)pentanoic acid has a molecular weight of 248.23 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-bis(methoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 10705667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).