2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid

C12H18N2O5 — CID 113450709

IUPAC2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC1(OC)CCOC1)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-3-4-9(10(15)16)14-11(17)13-7-12(18-2)5-6-19-8-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyFHGASHKDPQCJLV-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.43
Rot. Bonds6

About 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid

2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid (PubChem CID 113450709) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid
PubChem CID113450709
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCC1(OC)CCOC1)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-3-4-9(10(15)16)14-11(17)13-7-12(18-2)5-6-19-8-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyFHGASHKDPQCJLV-UHFFFAOYSA-N
XLogP-0.43
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid
CID 104764209
(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104764201
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]acetic acid
CID 104764175
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pent-4-ynoic acid
CID 105419566
5-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 104762334
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
CID 104761415
2-acetamido-N-[(3-methoxyoxolan-3-yl)methyl]-3-sulfanylpropanamide
CID 107769857
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]propanamide
CID 104764442
2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537472
N-(cyanomethyl)-N'-[(3-methoxyoxolan-3-yl)methyl]oxamide
CID 113450295
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]acetamide
CID 104764443

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid (CID 113450709) is 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid is C#CCC(NC(=O)NCC1(OC)CCOC1)C(=O)O.
What is the InChIKey of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid?
The InChIKey is FHGASHKDPQCJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-4-9(10(15)16)14-11(17)13-7-12(18-2)5-6-19-8-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid?
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid has a molecular weight of 270.28 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid is sourced from PubChem (CID 113450709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).