tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid

C20H40N2O8P2 — CID 171418627

IUPACtert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid
SMILESCC(C)(C)P(=O)(O)OCCCCNC(=O)[C@@H]1CCCN1C(=O)CCCCCOP(C)(=O)O
InChIInChI=1S/C20H40N2O8P2/c1-20(2,3)32(27,28)30-16-9-7-13-21-19(24)17-11-10-14-22(17)18(23)12-6-5-8-15-29-31(4,25)26/h17H,5-16H2,1-4H3,(H,21,24)(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyCTGDHLAAJKIFBB-KRWDZBQOSA-N
MW498.49 g/mol
LogP3.27
Rot. Bonds14

About tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid

tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid (PubChem CID 171418627) has the molecular formula C20H40N2O8P2 and a molecular weight of 498.49 g/mol. Its IUPAC name is tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid
PubChem CID171418627
Molecular FormulaC20H40N2O8P2
Molecular Weight498.49 g/mol
Exact Mass498.23
IUPAC Nametert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid
SMILESCC(C)(C)P(=O)(O)OCCCCNC(=O)[C@@H]1CCCN1C(=O)CCCCCOP(C)(=O)O
InChIInChI=1S/C20H40N2O8P2/c1-20(2,3)32(27,28)30-16-9-7-13-21-19(24)17-11-10-14-22(17)18(23)12-6-5-8-15-29-31(4,25)26/h17H,5-16H2,1-4H3,(H,21,24)(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyCTGDHLAAJKIFBB-KRWDZBQOSA-N
XLogP3.27
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid
CID 157294015
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide
CID 155613131
(2S)-N-(3-aminopropyl)-1-undecanoylpiperidine-2-carboxamide
CID 69288111
7-[[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]pyrrolidine-2-carbonyl]amino]heptylazanium
CID 142081037
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
N-(6-aminohexyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidine-2-carboxamide
CID 10293594

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid?
The IUPAC name of tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid (CID 171418627) is tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid.
What is the SMILES notation for tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid?
The canonical SMILES for tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid is CC(C)(C)P(=O)(O)OCCCCNC(=O)[C@@H]1CCCN1C(=O)CCCCCOP(C)(=O)O.
What is the InChIKey of tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid?
The InChIKey is CTGDHLAAJKIFBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H40N2O8P2/c1-20(2,3)32(27,28)30-16-9-7-13-21-19(24)17-11-10-14-22(17)18(23)12-6-5-8-15-29-31(4,25)26/h17H,5-16H2,1-4H3,(H,21,24)(H,25,26)(H,27,28)/t17-/m0/s1.
What are the key properties of tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid?
tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid has a molecular weight of 498.49 g/mol, XLogP of 3.27, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid is sourced from PubChem (CID 171418627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).