(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate

C21H36N3O6- — CID 7095055

IUPAC(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)[O-])CC1
InChIInChI=1S/C21H37N3O6/c1-12(2)16(24-20(29)30-21(4,5)6)18(26)22-11-14-7-9-15(10-8-14)17(25)23-13(3)19(27)28/h12-16H,7-11H2,1-6H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/p-1/t13-,14?,15?,16+/m1/s1
InChIKeyJUZONQPLLGKSSF-LMPOIIKSSA-M
MW426.53 g/mol
LogP0.71
Rot. Bonds8

About (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate

(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate (PubChem CID 7095055) has the molecular formula C21H36N3O6- and a molecular weight of 426.53 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
PubChem CID7095055
Molecular FormulaC21H36N3O6-
Molecular Weight426.53 g/mol
Exact Mass426.26
IUPAC Name(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)[O-])CC1
InChIInChI=1S/C21H37N3O6/c1-12(2)16(24-20(29)30-21(4,5)6)18(26)22-11-14-7-9-15(10-8-14)17(25)23-13(3)19(27)28/h12-16H,7-11H2,1-6H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/p-1/t13-,14?,15?,16+/m1/s1
InChIKeyJUZONQPLLGKSSF-LMPOIIKSSA-M
XLogP0.71
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 4838018
(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
CID 7094199
(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
CID 7095732
(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
(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
CID 7096902
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]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]carbamate
CID 110677926
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate (CID 7095055) is (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)[O-])CC1.
What is the InChIKey of (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is JUZONQPLLGKSSF-LMPOIIKSSA-M. The full InChI is InChI=1S/C21H37N3O6/c1-12(2)16(24-20(29)30-21(4,5)6)18(26)22-11-14-7-9-15(10-8-14)17(25)23-13(3)19(27)28/h12-16H,7-11H2,1-6H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/p-1/t13-,14?,15?,16+/m1/s1.
What are the key properties of (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate?
(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 426.53 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 7095055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).