3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H26N4O5 — CID 22210776

IUPAC3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCOC(CC)C1OC(C(=O)O)=CC(NC(N)N)C1NC(C)=O
InChIInChI=1S/C14H26N4O5/c1-4-9(22-5-2)12-11(17-7(3)19)8(18-14(15)16)6-10(23-12)13(20)21/h6,8-9,11-12,14,18H,4-5,15-16H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJANPACLFLDFRPT-UHFFFAOYSA-N
MW330.39 g/mol
LogP-1.17
Rot. Bonds8

About 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 22210776) has the molecular formula C14H26N4O5 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID22210776
Molecular FormulaC14H26N4O5
Molecular Weight330.39 g/mol
Exact Mass330.19
IUPAC Name3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCOC(CC)C1OC(C(=O)O)=CC(NC(N)N)C1NC(C)=O
InChIInChI=1S/C14H26N4O5/c1-4-9(22-5-2)12-11(17-7(3)19)8(18-14(15)16)6-10(23-12)13(20)21/h6,8-9,11-12,14,18H,4-5,15-16H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJANPACLFLDFRPT-UHFFFAOYSA-N
XLogP-1.17
TPSA148.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic 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

3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 20836076
(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46892138
(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10292454
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
(2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70692414
(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 135385558
(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 166661746
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163076661
(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24828476
(2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 66574218

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 22210776) is 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCOC(CC)C1OC(C(=O)O)=CC(NC(N)N)C1NC(C)=O.
What is the InChIKey of 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is JANPACLFLDFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5/c1-4-9(22-5-2)12-11(17-7(3)19)8(18-14(15)16)6-10(23-12)13(20)21/h6,8-9,11-12,14,18H,4-5,15-16H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of -1.17, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 22210776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).