(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid

C18H30N2O9 — CID 102417011

IUPAC(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)O)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O9/c1-17(2,3)29-16(24)19-8-10(21)20-9(7-11(22)23)12-13(25-6)14-15(26-12)28-18(4,5)27-14/h9,12-15H,7-8H2,1-6H3,(H,19,24)(H,20,21)(H,22,23)/t9-,12+,13-,14+,15+/m0/s1
InChIKeyZYRCENMNRQFSGF-KGKICYMHSA-N
MW418.44 g/mol
LogP0.36
Rot. Bonds7

About (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid

(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (PubChem CID 102417011) has the molecular formula C18H30N2O9 and a molecular weight of 418.44 g/mol. Its IUPAC name is (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
PubChem CID102417011
Molecular FormulaC18H30N2O9
Molecular Weight418.44 g/mol
Exact Mass418.20
IUPAC Name(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)O)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O9/c1-17(2,3)29-16(24)19-8-10(21)20-9(7-11(22)23)12-13(25-6)14-15(26-12)28-18(4,5)27-14/h9,12-15H,7-8H2,1-6H3,(H,19,24)(H,20,21)(H,22,23)/t9-,12+,13-,14+,15+/m0/s1
InChIKeyZYRCENMNRQFSGF-KGKICYMHSA-N
XLogP0.36
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (CID 102417011) is (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)O)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The InChIKey is ZYRCENMNRQFSGF-KGKICYMHSA-N. The full InChI is InChI=1S/C18H30N2O9/c1-17(2,3)29-16(24)19-8-10(21)20-9(7-11(22)23)12-13(25-6)14-15(26-12)28-18(4,5)27-14/h9,12-15H,7-8H2,1-6H3,(H,19,24)(H,20,21)(H,22,23)/t9-,12+,13-,14+,15+/m0/s1.
What are the key properties of (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid has a molecular weight of 418.44 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 102417011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).