(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate

C21H36N3O6- — CID 7095732

IUPAC(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-]
InChIInChI=1S/C21H37N3O6/c1-12(2)16(19(27)28)24-18(26)15-9-7-14(8-10-15)11-22-17(25)13(3)23-20(29)30-21(4,5)6/h12-16H,7-11H2,1-6H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/p-1/t13-,14?,15?,16-/m0/s1
InChIKeyZOEKMFSWKCMZIG-LBDPXKHJSA-M
MW426.53 g/mol
LogP0.71
Rot. Bonds8

About (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate

(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate (PubChem CID 7095732) has the molecular formula C21H36N3O6- and a molecular weight of 426.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
PubChem CID7095732
Molecular FormulaC21H36N3O6-
Molecular Weight426.53 g/mol
Exact Mass426.26
IUPAC Name(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-]
InChIInChI=1S/C21H37N3O6/c1-12(2)16(19(27)28)24-18(26)15-9-7-14(8-10-15)11-22-17(25)13(3)23-20(29)30-21(4,5)6/h12-16H,7-11H2,1-6H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/p-1/t13-,14?,15?,16-/m0/s1
InChIKeyZOEKMFSWKCMZIG-LBDPXKHJSA-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

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Related Compounds

(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
CID 7094199
(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
CID 7095055
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 4838018
(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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
(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
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate
CID 7091449
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
(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
tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate (CID 7095732) is (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate is CC(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 (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is ZOEKMFSWKCMZIG-LBDPXKHJSA-M. The full InChI is InChI=1S/C21H37N3O6/c1-12(2)16(19(27)28)24-18(26)15-9-7-14(8-10-15)11-22-17(25)13(3)23-20(29)30-21(4,5)6/h12-16H,7-11H2,1-6H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/p-1/t13-,14?,15?,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate?
(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate 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 (2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 7095732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).