[1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid

C14H29N2O5P — CID 101210571

IUPAC[1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid
SMILESCCCCC(C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C14H29N2O5P/c1-7-8-9-10(22(19,20)21)12(17)15-11(14(2,3)4)13(18)16(5)6/h10-11H,7-9H2,1-6H3,(H,15,17)(H2,19,20,21)/t10?,11-/m1/s1
InChIKeyPUQQTEJGQOFAAH-RRKGBCIJSA-N
MW336.37 g/mol
LogP1.34
Rot. Bonds7

About [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid

[1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid (PubChem CID 101210571) has the molecular formula C14H29N2O5P and a molecular weight of 336.37 g/mol. Its IUPAC name is [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid
PubChem CID101210571
Molecular FormulaC14H29N2O5P
Molecular Weight336.37 g/mol
Exact Mass336.18
IUPAC Name[1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid
SMILESCCCCC(C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C14H29N2O5P/c1-7-8-9-10(22(19,20)21)12(17)15-11(14(2,3)4)13(18)16(5)6/h10-11H,7-9H2,1-6H3,(H,15,17)(H2,19,20,21)/t10?,11-/m1/s1
InChIKeyPUQQTEJGQOFAAH-RRKGBCIJSA-N
XLogP1.34
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid with MolForge

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Related Compounds

N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
CID 59902226
(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
CID 101132423
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
2-ethyl-N,N-dimethylhexanamide
CID 3019000
2-(2-hydroxypropan-2-yl)-N,N-dimethylhexanamide
CID 23126581
[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid
CID 118059914
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
(1-methoxy-1-oxoundecan-2-yl)phosphonic acid
CID 58108348
(2R)-2-amino-N,N-dimethylhexanamide
CID 87696829
2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]hexanoic acid
CID 103247599

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid?
The IUPAC name of [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid (CID 101210571) is [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid?
The canonical SMILES for [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid is CCCCC(C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)P(=O)(O)O.
What is the InChIKey of [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid?
The InChIKey is PUQQTEJGQOFAAH-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H29N2O5P/c1-7-8-9-10(22(19,20)21)12(17)15-11(14(2,3)4)13(18)16(5)6/h10-11H,7-9H2,1-6H3,(H,15,17)(H2,19,20,21)/t10?,11-/m1/s1.
What are the key properties of [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid?
[1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid has a molecular weight of 336.37 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]phosphonic acid is sourced from PubChem (CID 101210571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).