methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate

C14H23N5O4 — CID 86754851

IUPACmethyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1N
InChIInChI=1S/C14H23N5O4/c1-4-6-19(7-5-2)13(20)12-11(15)9(17-18-16)8-10(23-12)14(21)22-3/h8-9,11-12H,4-7,15H2,1-3H3/t9-,11+,12+/m0/s1
InChIKeyBEUQXSRJXQRZIS-MVWJERBFSA-N
MW325.37 g/mol
LogP1.10
Rot. Bonds7

About methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 86754851) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID86754851
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Namemethyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1N
InChIInChI=1S/C14H23N5O4/c1-4-6-19(7-5-2)13(20)12-11(15)9(17-18-16)8-10(23-12)14(21)22-3/h8-9,11-12H,4-7,15H2,1-3H3/t9-,11+,12+/m0/s1
InChIKeyBEUQXSRJXQRZIS-MVWJERBFSA-N
XLogP1.10
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505941
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-(methyl(propyl)carbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 449379
(2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 449380
(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 492420
(2R,3R,4S)-4-carbamimidamido-2-(dimethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505937
(2R,3R,4S)-3-acetamido-4-amino-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505939
(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505942
(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505948
(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505950
(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 506012
(2R,3R,4S)-4-amino-2-[bis(prop-2-en-1-yl)carbamoyl]-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 506013
(2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 492429

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 86754851) is methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate is CCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1N.
What is the InChIKey of methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is BEUQXSRJXQRZIS-MVWJERBFSA-N. The full InChI is InChI=1S/C14H23N5O4/c1-4-6-19(7-5-2)13(20)12-11(15)9(17-18-16)8-10(23-12)14(21)22-3/h8-9,11-12H,4-7,15H2,1-3H3/t9-,11+,12+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-amino-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 86754851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).