(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate

C19H32N3O6- — CID 7094199

IUPAC(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
SMILESC[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-]
InChIInChI=1S/C19H33N3O6/c1-11(22-18(27)28-19(3,4)5)15(23)20-10-13-6-8-14(9-7-13)16(24)21-12(2)17(25)26/h11-14H,6-10H2,1-5H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/p-1/t11-,12-,13?,14?/m1/s1
InChIKeyXPSGQCLQFPTXGQ-IWMBGFJWSA-M
MW398.48 g/mol
LogP0.08
Rot. Bonds7

About (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate

(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate (PubChem CID 7094199) has the molecular formula C19H32N3O6- and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
PubChem CID7094199
Molecular FormulaC19H32N3O6-
Molecular Weight398.48 g/mol
Exact Mass398.23
IUPAC Name(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
SMILESC[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-]
InChIInChI=1S/C19H33N3O6/c1-11(22-18(27)28-19(3,4)5)15(23)20-10-13-6-8-14(9-7-13)16(24)21-12(2)17(25)26/h11-14H,6-10H2,1-5H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/p-1/t11-,12-,13?,14?/m1/s1
InChIKeyXPSGQCLQFPTXGQ-IWMBGFJWSA-M
XLogP0.08
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
CID 7095055
(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
CID 7095732
4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 4838632
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 4838018
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 86308273
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568
(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 40825890
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
CID 7096902
tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
CID 126708064
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate (CID 7094199) is (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate is C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is XPSGQCLQFPTXGQ-IWMBGFJWSA-M. The full InChI is InChI=1S/C19H33N3O6/c1-11(22-18(27)28-19(3,4)5)15(23)20-10-13-6-8-14(9-7-13)16(24)21-12(2)17(25)26/h11-14H,6-10H2,1-5H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/p-1/t11-,12-,13?,14?/m1/s1.
What are the key properties of (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 398.48 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 7094199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).