(3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C16H29N3O5 — CID 159592888

IUPAC(3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC[C@H]1C([C@H](CC(C)(C)C)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C16H29N3O5/c1-8-10(19-15(17)18)5-12(14(22)23)24-13(8)9(11(21)7-20)6-16(2,3)4/h5,8-11,13,20-21H,6-7H2,1-4H3,(H,22,23)(H4,17,18,19)/t8-,9-,10+,11-,13?/m1/s1
InChIKeyMKLSEMZHCUGIPD-TWEVDUBQSA-N
MW343.42 g/mol
LogP0.04
Rot. Bonds6

About (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

(3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 159592888) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID159592888
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name(3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC[C@H]1C([C@H](CC(C)(C)C)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C16H29N3O5/c1-8-10(19-15(17)18)5-12(14(22)23)24-13(8)9(11(21)7-20)6-16(2,3)4/h5,8-11,13,20-21H,6-7H2,1-4H3,(H,22,23)(H4,17,18,19)/t8-,9-,10+,11-,13?/m1/s1
InChIKeyMKLSEMZHCUGIPD-TWEVDUBQSA-N
XLogP0.04
TPSA151.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 159592888) is (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is C[C@H]1C([C@H](CC(C)(C)C)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is MKLSEMZHCUGIPD-TWEVDUBQSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-8-10(19-15(17)18)5-12(14(22)23)24-13(8)9(11(21)7-20)6-16(2,3)4/h5,8-11,13,20-21H,6-7H2,1-4H3,(H,22,23)(H4,17,18,19)/t8-,9-,10+,11-,13?/m1/s1.
What are the key properties of (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(diaminomethylideneamino)-2-[(2S,3R)-1,2-dihydroxy-5,5-dimethylhexan-3-yl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 159592888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).