(2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C16H27NO5 — CID 175958325

IUPAC(2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCOC1C=CCCC1)C(=O)O
InChIInChI=1S/C16H27NO5/c1-16(2,3)22-15(20)17(4)13(14(18)19)10-11-21-12-8-6-5-7-9-12/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,18,19)/t12?,13-/m1/s1
InChIKeyVBIDCOBKBIECNU-ZGTCLIOFSA-N
MW313.39 g/mol
LogP2.82
Rot. Bonds6

About (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

(2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 175958325) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID175958325
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name(2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCOC1C=CCCC1)C(=O)O
InChIInChI=1S/C16H27NO5/c1-16(2,3)22-15(20)17(4)13(14(18)19)10-11-21-12-8-6-5-7-9-12/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,18,19)/t12?,13-/m1/s1
InChIKeyVBIDCOBKBIECNU-ZGTCLIOFSA-N
XLogP2.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid with MolForge

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Related Compounds

3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
5-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175682
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
CID 7075430
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
CID 21476315
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611

Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 175958325) is (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CN(C(=O)OC(C)(C)C)[C@H](CCOC1C=CCCC1)C(=O)O.
What is the InChIKey of (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is VBIDCOBKBIECNU-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H27NO5/c1-16(2,3)22-15(20)17(4)13(14(18)19)10-11-21-12-8-6-5-7-9-12/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,18,19)/t12?,13-/m1/s1.
What are the key properties of (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
(2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 313.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyclohex-2-en-1-yloxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 175958325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).