cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid

C22H40NO5P — CID 157334887

IUPACcyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid
SMILESCC(C)[C@H](NC(=O)C1CCCC1)C(=O)CC[C@@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C22H40NO5P/c1-16(2)21(23-22(26)18-10-6-7-11-18)20(25)13-12-19(24)15-29(27,28)14-17-8-4-3-5-9-17/h16-19,21,24H,3-15H2,1-2H3,(H,23,26)(H,27,28)/t19-,21+/m1/s1
InChIKeyBFSMXAPOMWANQU-CTNGQTDRSA-N
MW429.54 g/mol
LogP3.88
Rot. Bonds11

About cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid

cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid (PubChem CID 157334887) has the molecular formula C22H40NO5P and a molecular weight of 429.54 g/mol. Its IUPAC name is cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid
PubChem CID157334887
Molecular FormulaC22H40NO5P
Molecular Weight429.54 g/mol
Exact Mass429.26
IUPAC Namecyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid
SMILESCC(C)[C@H](NC(=O)C1CCCC1)C(=O)CC[C@@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C22H40NO5P/c1-16(2)21(23-22(26)18-10-6-7-11-18)20(25)13-12-19(24)15-29(27,28)14-17-8-4-3-5-9-17/h16-19,21,24H,3-15H2,1-2H3,(H,23,26)(H,27,28)/t19-,21+/m1/s1
InChIKeyBFSMXAPOMWANQU-CTNGQTDRSA-N
XLogP3.88
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,6S)-6-amino-2-hydroxy-5-oxoheptyl]-(cyclohexylmethyl)phosphinic acid
CID 159076279
cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-5-oxo-7-phenylheptyl]phosphinic acid
CID 160567460
[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11502956
[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594730
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
[(2R)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11573547
(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 11647743
[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate
CID 66595520
[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594939
[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 172997238
(2R)-1-amino-3-[cyclohexylmethyl(methyl)phosphoryl]propan-2-ol
CID 59011201

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid?
The IUPAC name of cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid (CID 157334887) is cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid.
What is the SMILES notation for cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid?
The canonical SMILES for cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid is CC(C)[C@H](NC(=O)C1CCCC1)C(=O)CC[C@@H](O)CP(=O)(O)CC1CCCCC1.
What is the InChIKey of cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid?
The InChIKey is BFSMXAPOMWANQU-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H40NO5P/c1-16(2)21(23-22(26)18-10-6-7-11-18)20(25)13-12-19(24)15-29(27,28)14-17-8-4-3-5-9-17/h16-19,21,24H,3-15H2,1-2H3,(H,23,26)(H,27,28)/t19-,21+/m1/s1.
What are the key properties of cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid?
cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid has a molecular weight of 429.54 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid is sourced from PubChem (CID 157334887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).