[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate

C21H33N3O7P- — CID 170568944

IUPAC[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
SMILESCCCCCC(=O)NC(Cc1ccc(OP(=O)([O-])O)cc1)C(=O)N[C@H](C(N)=O)C(C)CC
InChIInChI=1S/C21H34N3O7P/c1-4-6-7-8-18(25)23-17(21(27)24-19(20(22)26)14(3)5-2)13-15-9-11-16(12-10-15)31-32(28,29)30/h9-12,14,17,19H,4-8,13H2,1-3H3,(H2,22,26)(H,23,25)(H,24,27)(H2,28,29,30)/p-1/t14?,17?,19-/m0/s1
InChIKeyBSKKYDBEGRWWRC-YVNUBYTISA-M
MW470.48 g/mol
LogP1.15
Rot. Bonds14

About [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate

[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate (PubChem CID 170568944) has the molecular formula C21H33N3O7P- and a molecular weight of 470.48 g/mol. Its IUPAC name is [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
PubChem CID170568944
Molecular FormulaC21H33N3O7P-
Molecular Weight470.48 g/mol
Exact Mass470.21
IUPAC Name[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
SMILESCCCCCC(=O)NC(Cc1ccc(OP(=O)([O-])O)cc1)C(=O)N[C@H](C(N)=O)C(C)CC
InChIInChI=1S/C21H34N3O7P/c1-4-6-7-8-18(25)23-17(21(27)24-19(20(22)26)14(3)5-2)13-15-9-11-16(12-10-15)31-32(28,29)30/h9-12,14,17,19H,4-8,13H2,1-3H3,(H2,22,26)(H,23,25)(H,24,27)(H2,28,29,30)/p-1/t14?,17?,19-/m0/s1
InChIKeyBSKKYDBEGRWWRC-YVNUBYTISA-M
XLogP1.15
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.15
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate?
The IUPAC name of [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate (CID 170568944) is [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate.
What is the SMILES notation for [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate?
The canonical SMILES for [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate is CCCCCC(=O)NC(Cc1ccc(OP(=O)([O-])O)cc1)C(=O)N[C@H](C(N)=O)C(C)CC.
What is the InChIKey of [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate?
The InChIKey is BSKKYDBEGRWWRC-YVNUBYTISA-M. The full InChI is InChI=1S/C21H34N3O7P/c1-4-6-7-8-18(25)23-17(21(27)24-19(20(22)26)14(3)5-2)13-15-9-11-16(12-10-15)31-32(28,29)30/h9-12,14,17,19H,4-8,13H2,1-3H3,(H2,22,26)(H,23,25)(H,24,27)(H2,28,29,30)/p-1/t14?,17?,19-/m0/s1.
What are the key properties of [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate?
[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate has a molecular weight of 470.48 g/mol, XLogP of 1.15, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 170568944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).