(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

C20H30N4O10 — CID 57271401

IUPAC(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C(=O)O)O[C@H]1C(=O)O
InChIInChI=1S/C20H30N4O10/c1-9(25)21-12-10(8-11(14(26)27)32-13(12)15(28)29)22-16(23-17(30)33-19(2,3)4)24-18(31)34-20(5,6)7/h8,10,12-13H,1-7H3,(H,21,25)(H,26,27)(H,28,29)(H2,22,23,24,30,31)/t10-,12+,13+/m0/s1
InChIKeyKIKZWBDHXMNQPB-CYZMBNFOSA-N
MW486.48 g/mol
LogP0.72
Rot. Bonds4

About (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid (PubChem CID 57271401) has the molecular formula C20H30N4O10 and a molecular weight of 486.48 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
PubChem CID57271401
Molecular FormulaC20H30N4O10
Molecular Weight486.48 g/mol
Exact Mass486.20
IUPAC Name(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C(=O)O)O[C@H]1C(=O)O
InChIInChI=1S/C20H30N4O10/c1-9(25)21-12-10(8-11(14(26)27)32-13(12)15(28)29)22-16(23-17(30)33-19(2,3)4)24-18(31)34-20(5,6)7/h8,10,12-13H,1-7H3,(H,21,25)(H,26,27)(H,28,29)(H2,22,23,24,30,31)/t10-,12+,13+/m0/s1
InChIKeyKIKZWBDHXMNQPB-CYZMBNFOSA-N
XLogP0.72
TPSA201.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 78113368
(2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10122219
(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid
CID 71563242
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
(2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10190309
(2R,3R,4R)-3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 57297075
3-hydroxypropyl (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71504633
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 502272
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 76974263
2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid
CID 159256707
(2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 157081291
ethyl (3R,4R,5S)-4-acetamido-5-[[(ethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141448834

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid (CID 57271401) is (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid is CC(=O)N[C@@H]1[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C(=O)O)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid?
The InChIKey is KIKZWBDHXMNQPB-CYZMBNFOSA-N. The full InChI is InChI=1S/C20H30N4O10/c1-9(25)21-12-10(8-11(14(26)27)32-13(12)15(28)29)22-16(23-17(30)33-19(2,3)4)24-18(31)34-20(5,6)7/h8,10,12-13H,1-7H3,(H,21,25)(H,26,27)(H,28,29)(H2,22,23,24,30,31)/t10-,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid?
(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid has a molecular weight of 486.48 g/mol, XLogP of 0.72, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid is sourced from PubChem (CID 57271401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).