(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'}

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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).