(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid

C22H38N2O5 — CID 67474344

IUPAC(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C22H38N2O5/c1-5-6-7-8-12-15-17(23-21(28)29-22(2,3)4)19(25)24-18(20(26)27)16-13-10-9-11-14-16/h5,16-18H,1,6-15H2,2-4H3,(H,23,28)(H,24,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyRFJQQTQXFNYQET-ROUUACIJSA-N
MW410.56 g/mol
LogP4.17
Rot. Bonds11

About (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid (PubChem CID 67474344) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid
PubChem CID67474344
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C22H38N2O5/c1-5-6-7-8-12-15-17(23-21(28)29-22(2,3)4)19(25)24-18(20(26)27)16-13-10-9-11-14-16/h5,16-18H,1,6-15H2,2-4H3,(H,23,28)(H,24,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyRFJQQTQXFNYQET-ROUUACIJSA-N
XLogP4.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

8-Nonenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-, compd. with N-cyclohexylcyclohexanamine (1:1)
CID 66704134
(2S)-N-Boc-amino-non-8-enoic acid
CID 11507316
(2S)-[[N-(tert-Butoxycarbonyl)-N-methyl-L-alanyl]amino](cyclohexyl)ethanoic acid
CID 17748007
(2S,3R)-2-((1R,4S)-4-(((R)-2-((tert-butoxycarbonyl)amino)-4-methylpentanamido)methyl)cyclohexanecarboxamido)-3-methylpentanoic acid
CID 16405340
(2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 178117542
(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 134916916
(2R)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 134916936
(2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 162405392
9-Decenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-
CID 13889821
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoic acid
CID 13889822
(2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 21353538
2-((tert-Butoxycarbonyl)amino)non-8-enoic acid
CID 22250222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid (CID 67474344) is (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid?
The InChIKey is RFJQQTQXFNYQET-ROUUACIJSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-5-6-7-8-12-15-17(23-21(28)29-22(2,3)4)19(25)24-18(20(26)27)16-13-10-9-11-14-16/h5,16-18H,1,6-15H2,2-4H3,(H,23,28)(H,24,25)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid has a molecular weight of 410.56 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid is sourced from PubChem (CID 67474344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).