6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid

C18H37N2O5P — CID 142050053

IUPAC6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid
SMILESCCCCCCC(=O)NC(C(C)C)P(=O)(O)CC(CCCCN)C(=O)O
InChIInChI=1S/C18H37N2O5P/c1-4-5-6-7-11-16(21)20-17(14(2)3)26(24,25)13-15(18(22)23)10-8-9-12-19/h14-15,17H,4-13,19H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyVQDVQMKNWJOGAQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.16
Rot. Bonds15

About 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid

6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid (PubChem CID 142050053) has the molecular formula C18H37N2O5P and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid
PubChem CID142050053
Molecular FormulaC18H37N2O5P
Molecular Weight392.48 g/mol
Exact Mass392.24
IUPAC Name6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid
SMILESCCCCCCC(=O)NC(C(C)C)P(=O)(O)CC(CCCCN)C(=O)O
InChIInChI=1S/C18H37N2O5P/c1-4-5-6-7-11-16(21)20-17(14(2)3)26(24,25)13-15(18(22)23)10-8-9-12-19/h14-15,17H,4-13,19H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyVQDVQMKNWJOGAQ-UHFFFAOYSA-N
XLogP3.16
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592152
N-(6-aminohexan-2-yl)octanamide
CID 123172105
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
CID 175737200
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid?
The IUPAC name of 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid (CID 142050053) is 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid is CCCCCCC(=O)NC(C(C)C)P(=O)(O)CC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid?
The InChIKey is VQDVQMKNWJOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N2O5P/c1-4-5-6-7-11-16(21)20-17(14(2)3)26(24,25)13-15(18(22)23)10-8-9-12-19/h14-15,17H,4-13,19H2,1-3H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid?
6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid has a molecular weight of 392.48 g/mol, XLogP of 3.16, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid is sourced from PubChem (CID 142050053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).