(3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H27NO9 — CID 67755996

IUPAC(3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@@H](O)CC(=O)O
InChIInChI=1S/C16H27NO9/c1-15(2,3)26-14(22)17-9(7(18)6-8(19)20)11-10(21)12-13(23-11)25-16(4,5)24-12/h7,9-13,18,21H,6H2,1-5H3,(H,17,22)(H,19,20)/t7-,9+,10-,11+,12+,13+/m0/s1
InChIKeyMZQCONXLXVFRDI-KUUXYREKSA-N
MW377.39 g/mol
LogP-0.05
Rot. Bonds5

About (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 67755996) has the molecular formula C16H27NO9 and a molecular weight of 377.39 g/mol. Its IUPAC name is (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID67755996
Molecular FormulaC16H27NO9
Molecular Weight377.39 g/mol
Exact Mass377.17
IUPAC Name(3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@@H](O)CC(=O)O
InChIInChI=1S/C16H27NO9/c1-15(2,3)26-14(22)17-9(7(18)6-8(19)20)11-10(21)12-13(23-11)25-16(4,5)24-12/h7,9-13,18,21H,6H2,1-5H3,(H,17,22)(H,19,20)/t7-,9+,10-,11+,12+,13+/m0/s1
InChIKeyMZQCONXLXVFRDI-KUUXYREKSA-N
XLogP-0.05
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 67755996) is (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MZQCONXLXVFRDI-KUUXYREKSA-N. The full InChI is InChI=1S/C16H27NO9/c1-15(2,3)26-14(22)17-9(7(18)6-8(19)20)11-10(21)12-13(23-11)25-16(4,5)24-12/h7,9-13,18,21H,6H2,1-5H3,(H,17,22)(H,19,20)/t7-,9+,10-,11+,12+,13+/m0/s1.
What are the key properties of (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 377.39 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 67755996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).