(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid

C12H18N2O5 — CID 114005886

IUPAC(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
SMILESCC#CCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-3-4-5-8-13-12(18)14-9(11(16)17)6-7-10(15)19-2/h9H,5-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyOKXJVEMNPPDMDI-SECBINFHSA-N
MW270.28 g/mol
LogP0.11
Rot. Bonds7

About (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid

(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid (PubChem CID 114005886) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
PubChem CID114005886
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid
SMILESCC#CCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-3-4-5-8-13-12(18)14-9(11(16)17)6-7-10(15)19-2/h9H,5-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyOKXJVEMNPPDMDI-SECBINFHSA-N
XLogP0.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107826533
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid?
The IUPAC name of (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid (CID 114005886) is (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid is CC#CCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid?
The InChIKey is OKXJVEMNPPDMDI-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-4-5-8-13-12(18)14-9(11(16)17)6-7-10(15)19-2/h9H,5-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1.
What are the key properties of (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid?
(2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methoxy-5-oxo-2-(pent-3-ynylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 114005886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).