6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid

C19H32N3O6P — CID 20592136

IUPAC6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccc(N)cc1)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C19H32N3O6P/c1-13(2)18(22-17(23)11-8-14-6-9-15(21)10-7-14)29(26,27)28-16(19(24)25)5-3-4-12-20/h6-7,9-10,13,16,18H,3-5,8,11-12,20-21H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t16?,18-/m0/s1
InChIKeyQLMMVCPVHCJQSY-DAFXYXGESA-N
MW429.45 g/mol
LogP2.08
Rot. Bonds13

About 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid

6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid (PubChem CID 20592136) has the molecular formula C19H32N3O6P and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
PubChem CID20592136
Molecular FormulaC19H32N3O6P
Molecular Weight429.45 g/mol
Exact Mass429.20
IUPAC Name6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccc(N)cc1)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C19H32N3O6P/c1-13(2)18(22-17(23)11-8-14-6-9-15(21)10-7-14)29(26,27)28-16(19(24)25)5-3-4-12-20/h6-7,9-10,13,16,18H,3-5,8,11-12,20-21H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t16?,18-/m0/s1
InChIKeyQLMMVCPVHCJQSY-DAFXYXGESA-N
XLogP2.08
TPSA164.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
CID 20592162
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
CID 12989019
6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592152
2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid
CID 20592124
6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
CID 22717925
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265
6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
CID 22718004
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
3-[3-(4-aminophenyl)propanoylamino]-2-methoxypropanoic acid
CID 106108939
N-(4-aminobutyl)-3-(4-aminophenyl)propanamide
CID 115341376
2-[3-(4-aminophenyl)propanoyloxy]butanoic acid
CID 64663009

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
The IUPAC name of 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid (CID 20592136) is 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid.
What is the SMILES notation for 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
The canonical SMILES for 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid is CC(C)[C@@H](NC(=O)CCc1ccc(N)cc1)P(=O)(O)OC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
The InChIKey is QLMMVCPVHCJQSY-DAFXYXGESA-N. The full InChI is InChI=1S/C19H32N3O6P/c1-13(2)18(22-17(23)11-8-14-6-9-15(21)10-7-14)29(26,27)28-16(19(24)25)5-3-4-12-20/h6-7,9-10,13,16,18H,3-5,8,11-12,20-21H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t16?,18-/m0/s1.
What are the key properties of 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid has a molecular weight of 429.45 g/mol, XLogP of 2.08, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid is sourced from PubChem (CID 20592136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).