(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C21H40N2O8P+ — CID 57311200

IUPAC(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC[C@@H](OC(=O)CCC)P(=O)(O)OC(CCCCN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C21H39N2O8P/c1-4-6-13-19(30-18(24)10-5-2)32(28,29)31-17(12-7-8-14-22)20(25)23(21(26)27)15-9-11-16(23)3/h16-17,19H,4-15,22H2,1-3H3,(H-,26,27,28,29)/p+1/t16-,17?,19+,23?/m1/s1
InChIKeyONIKEPCJGCAPBN-DVCDAGAOSA-O
MW479.53 g/mol
LogP3.75
Rot. Bonds14

About (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57311200) has the molecular formula C21H40N2O8P+ and a molecular weight of 479.53 g/mol. Its IUPAC name is (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57311200
Molecular FormulaC21H40N2O8P+
Molecular Weight479.53 g/mol
Exact Mass479.25
IUPAC Name(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC[C@@H](OC(=O)CCC)P(=O)(O)OC(CCCCN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C21H39N2O8P/c1-4-6-13-19(30-18(24)10-5-2)32(28,29)31-17(12-7-8-14-22)20(25)23(21(26)27)15-9-11-16(23)3/h16-17,19H,4-15,22H2,1-3H3,(H-,26,27,28,29)/p+1/t16-,17?,19+,23?/m1/s1
InChIKeyONIKEPCJGCAPBN-DVCDAGAOSA-O
XLogP3.75
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[6-amino-2-[hydroxy(octyl)phosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56619208
(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56622198
(2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57228912
ethyl 2-butanoyloxyheptanoate
CID 134605685
6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592152
(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 66741945
hexadecan-7-yl 6-aminohexanoate
CID 162516295
heptadecan-9-yl 8-aminooctanoate
CID 129073840
(2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54206191
[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
CID 56627184
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
decan-2-yl 8-aminooctanoate
CID 15889565

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57311200) is (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCCC[C@@H](OC(=O)CCC)P(=O)(O)OC(CCCCN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ONIKEPCJGCAPBN-DVCDAGAOSA-O. The full InChI is InChI=1S/C21H39N2O8P/c1-4-6-13-19(30-18(24)10-5-2)32(28,29)31-17(12-7-8-14-22)20(25)23(21(26)27)15-9-11-16(23)3/h16-17,19H,4-15,22H2,1-3H3,(H-,26,27,28,29)/p+1/t16-,17?,19+,23?/m1/s1.
What are the key properties of (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-amino-2-[[(1S)-1-butanoyloxypentyl]-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57311200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).