(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid

C17H27F2N3O8 — CID 146794377

IUPAC(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid
SMILESCCCC(=O)OC[C@@H](O)[C@@H](O)C1O[C@@](F)(C(=O)O)C(F)[C@@H](N=C(N)N)[C@H]1CC(C)=O
InChIInChI=1S/C17H27F2N3O8/c1-3-4-10(25)29-6-9(24)12(26)13-8(5-7(2)23)11(22-16(20)21)14(18)17(19,30-13)15(27)28/h8-9,11-14,24,26H,3-6H2,1-2H3,(H,27,28)(H4,20,21,22)/t8-,9-,11+,12-,13?,14?,17-/m1/s1
InChIKeyRWLVACDPNHZVHW-DSGMIWMDSA-N
MW439.41 g/mol
LogP-1.22
Rot. Bonds10

About (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid

(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid (PubChem CID 146794377) has the molecular formula C17H27F2N3O8 and a molecular weight of 439.41 g/mol. Its IUPAC name is (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid
PubChem CID146794377
Molecular FormulaC17H27F2N3O8
Molecular Weight439.41 g/mol
Exact Mass439.18
IUPAC Name(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid
SMILESCCCC(=O)OC[C@@H](O)[C@@H](O)C1O[C@@](F)(C(=O)O)C(F)[C@@H](N=C(N)N)[C@H]1CC(C)=O
InChIInChI=1S/C17H27F2N3O8/c1-3-4-10(25)29-6-9(24)12(26)13-8(5-7(2)23)11(22-16(20)21)14(18)17(19,30-13)15(27)28/h8-9,11-14,24,26H,3-6H2,1-2H3,(H,27,28)(H4,20,21,22)/t8-,9-,11+,12-,13?,14?,17-/m1/s1
InChIKeyRWLVACDPNHZVHW-DSGMIWMDSA-N
XLogP-1.22
TPSA194.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-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

6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride
CID 161422535
(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid
CID 90360386
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride
CID 161057559
1-[(3R,4S,6R)-4-azido-5,6-difluoro-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]propan-2-one
CID 158259932
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
CID 166677176
(2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157431631
2,3-dihydroxypropyl butanoate
CID 175822551
(2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 59870868
2-aminopropyl butanoate
CID 87536199
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid (CID 146794377) is (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid is CCCC(=O)OC[C@@H](O)[C@@H](O)C1O[C@@](F)(C(=O)O)C(F)[C@@H](N=C(N)N)[C@H]1CC(C)=O.
What is the InChIKey of (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid?
The InChIKey is RWLVACDPNHZVHW-DSGMIWMDSA-N. The full InChI is InChI=1S/C17H27F2N3O8/c1-3-4-10(25)29-6-9(24)12(26)13-8(5-7(2)23)11(22-16(20)21)14(18)17(19,30-13)15(27)28/h8-9,11-14,24,26H,3-6H2,1-2H3,(H,27,28)(H4,20,21,22)/t8-,9-,11+,12-,13?,14?,17-/m1/s1.
What are the key properties of (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid?
(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid has a molecular weight of 439.41 g/mol, XLogP of -1.22, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 146794377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).