6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid

C19H31N2O6P — CID 20592162

IUPAC6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccccc1)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C19H31N2O6P/c1-14(2)18(21-17(22)12-11-15-8-4-3-5-9-15)28(25,26)27-16(19(23)24)10-6-7-13-20/h3-5,8-9,14,16,18H,6-7,10-13,20H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t16?,18-/m0/s1
InChIKeyKCAIWQMWEQOUCN-DAFXYXGESA-N
MW414.44 g/mol
LogP2.50
Rot. Bonds13

About 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid

6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid (PubChem CID 20592162) has the molecular formula C19H31N2O6P and a molecular weight of 414.44 g/mol. Its IUPAC name is 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
PubChem CID20592162
Molecular FormulaC19H31N2O6P
Molecular Weight414.44 g/mol
Exact Mass414.19
IUPAC Name6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccccc1)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C19H31N2O6P/c1-14(2)18(21-17(22)12-11-15-8-4-3-5-9-15)28(25,26)27-16(19(23)24)10-6-7-13-20/h3-5,8-9,14,16,18H,6-7,10-13,20H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t16?,18-/m0/s1
InChIKeyKCAIWQMWEQOUCN-DAFXYXGESA-N
XLogP2.50
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592136
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
CID 12989019
6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
CID 22717925
6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
CID 22718004
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen
CID 158841027
4-amino-N-(1-phenylpropan-2-yl)butanamide;hydrochloride
CID 138397977
N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
N-[(2S)-1-methoxy-3-methylbutan-2-yl]-3-phenylpropanamide
CID 56593002
2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
CID 11979179

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid?
The IUPAC name of 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid (CID 20592162) is 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid.
What is the SMILES notation for 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid?
The canonical SMILES for 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid is CC(C)[C@@H](NC(=O)CCc1ccccc1)P(=O)(O)OC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid?
The InChIKey is KCAIWQMWEQOUCN-DAFXYXGESA-N. The full InChI is InChI=1S/C19H31N2O6P/c1-14(2)18(21-17(22)12-11-15-8-4-3-5-9-15)28(25,26)27-16(19(23)24)10-6-7-13-20/h3-5,8-9,14,16,18H,6-7,10-13,20H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t16?,18-/m0/s1.
What are the key properties of 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid?
6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid has a molecular weight of 414.44 g/mol, XLogP of 2.50, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid is sourced from PubChem (CID 20592162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).