(2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H21N3O5 — CID 506013

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC=CCN(CC=C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H21N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h4-5,8,10,12-13H,1-2,6-7,16H2,3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1
InChIKeyJHKGUGIKUGELSW-CYZMBNFOSA-N
MW323.35 g/mol
LogP-0.61
Rot. Bonds7

About (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 506013) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID506013
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC=CCN(CC=C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H21N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h4-5,8,10,12-13H,1-2,6-7,16H2,3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1
InChIKeyJHKGUGIKUGELSW-CYZMBNFOSA-N
XLogP-0.61
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 506013) is (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is C=CCN(CC=C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is JHKGUGIKUGELSW-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h4-5,8,10,12-13H,1-2,6-7,16H2,3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of -0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 506013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).