(2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C19H29FN4O11 — CID 10229208

IUPAC(2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCC(=O)OCCOC(=O)N/C(N)=N/[C@@H]1C=C(C(=O)O)O[C@H](C(F)[C@H](O)CO)[C@@H]1NC(=O)OC
InChIInChI=1S/C19H29FN4O11/c1-3-4-12(27)33-5-6-34-19(31)24-17(21)22-9-7-11(16(28)29)35-15(13(20)10(26)8-25)14(9)23-18(30)32-2/h7,9-10,13-15,25-26H,3-6,8H2,1-2H3,(H,23,30)(H,28,29)(H3,21,22,24,31)/t9-,10-,13?,14-,15-/m1/s1
InChIKeyRUEROQSMNGWNMY-HYWLJIBOSA-N
MW508.46 g/mol
LogP-1.48
Rot. Bonds11

About (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10229208) has the molecular formula C19H29FN4O11 and a molecular weight of 508.46 g/mol. Its IUPAC name is (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10229208
Molecular FormulaC19H29FN4O11
Molecular Weight508.46 g/mol
Exact Mass508.18
IUPAC Name(2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCC(=O)OCCOC(=O)N/C(N)=N/[C@@H]1C=C(C(=O)O)O[C@H](C(F)[C@H](O)CO)[C@@H]1NC(=O)OC
InChIInChI=1S/C19H29FN4O11/c1-3-4-12(27)33-5-6-34-19(31)24-17(21)22-9-7-11(16(28)29)35-15(13(20)10(26)8-25)14(9)23-18(30)32-2/h7,9-10,13-15,25-26H,3-6,8H2,1-2H3,(H,23,30)(H,28,29)(H3,21,22,24,31)/t9-,10-,13?,14-,15-/m1/s1
InChIKeyRUEROQSMNGWNMY-HYWLJIBOSA-N
XLogP-1.48
TPSA228.33 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10229208) is (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCC(=O)OCCOC(=O)N/C(N)=N/[C@@H]1C=C(C(=O)O)O[C@H](C(F)[C@H](O)CO)[C@@H]1NC(=O)OC.
What is the InChIKey of (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is RUEROQSMNGWNMY-HYWLJIBOSA-N. The full InChI is InChI=1S/C19H29FN4O11/c1-3-4-12(27)33-5-6-34-19(31)24-17(21)22-9-7-11(16(28)29)35-15(13(20)10(26)8-25)14(9)23-18(30)32-2/h7,9-10,13-15,25-26H,3-6,8H2,1-2H3,(H,23,30)(H,28,29)(H3,21,22,24,31)/t9-,10-,13?,14-,15-/m1/s1.
What are the key properties of (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 508.46 g/mol, XLogP of -1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10229208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).