(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid

C14H27NO11P2 — CID 161066265

IUPAC(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid
SMILESCC(C)C(CC(=O)CCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)O
InChIInChI=1S/C14H27NO11P2/c1-9(2)11(13(18)19)8-10(16)4-5-12(17)15-7-3-6-14(20,27(21,22)23)28(24,25)26/h9,11,20H,3-8H2,1-2H3,(H,15,17)(H,18,19)(H2,21,22,23)(H2,24,25,26)
InChIKeyUEBGLRNIHYOFSC-UHFFFAOYSA-N
MW447.31 g/mol
LogP-0.02
Rot. Bonds13

About (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid

(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid (PubChem CID 161066265) has the molecular formula C14H27NO11P2 and a molecular weight of 447.31 g/mol. Its IUPAC name is (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid
PubChem CID161066265
Molecular FormulaC14H27NO11P2
Molecular Weight447.31 g/mol
Exact Mass447.11
IUPAC Name(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid
SMILESCC(C)C(CC(=O)CCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)O
InChIInChI=1S/C14H27NO11P2/c1-9(2)11(13(18)19)8-10(16)4-5-12(17)15-7-3-6-14(20,27(21,22)23)28(24,25)26/h9,11,20H,3-8H2,1-2H3,(H,15,17)(H,18,19)(H2,21,22,23)(H2,24,25,26)
InChIKeyUEBGLRNIHYOFSC-UHFFFAOYSA-N
XLogP-0.02
TPSA218.76 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 57
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

[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987
bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane
CID 161376609
[4-[(2-hydrazinylacetyl)amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 24768570
[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid
CID 162426140
4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 59180579
[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid
CID 123556396
hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium
CID 118494670
[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid
CID 174302024
(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 92919705
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
[3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid
CID 87469930
6-methyl-4-oxo-N-(6-propan-2-yloxyhexyl)heptanamide
CID 163940607

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The IUPAC name of (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid (CID 161066265) is (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid.
What is the SMILES notation for (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The canonical SMILES for (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid is CC(C)C(CC(=O)CCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The InChIKey is UEBGLRNIHYOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO11P2/c1-9(2)11(13(18)19)8-10(16)4-5-12(17)15-7-3-6-14(20,27(21,22)23)28(24,25)26/h9,11,20H,3-8H2,1-2H3,(H,15,17)(H,18,19)(H2,21,22,23)(H2,24,25,26).
What are the key properties of (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid has a molecular weight of 447.31 g/mol, XLogP of -0.02, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid is sourced from PubChem (CID 161066265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).