(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid

C18H23N3O6 — CID 170436681

IUPAC(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
SMILESCC(C)O[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C18H23N3O6/c1-11(2)27-16(9-12-3-5-13(22)6-4-12)17(24)21-15(18(25)26)8-7-14(23)10-20-19/h3-6,10-11,15-16,22H,7-9H2,1-2H3,(H,21,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyAGITYNBRZFUBFQ-HOTGVXAUSA-N
MW377.40 g/mol
LogP0.95
Rot. Bonds11

About (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid (PubChem CID 170436681) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
PubChem CID170436681
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
SMILESCC(C)O[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C18H23N3O6/c1-11(2)27-16(9-12-3-5-13(22)6-4-12)17(24)21-15(18(25)26)8-7-14(23)10-20-19/h3-6,10-11,15-16,22H,7-9H2,1-2H3,(H,21,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyAGITYNBRZFUBFQ-HOTGVXAUSA-N
XLogP0.95
TPSA149.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid with MolForge

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Related Compounds

6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoate
CID 170443589
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 164945209
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate
CID 170443586
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436517
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436873
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid (CID 170436681) is (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid is CC(C)O[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid?
The InChIKey is AGITYNBRZFUBFQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-11(2)27-16(9-12-3-5-13(22)6-4-12)17(24)21-15(18(25)26)8-7-14(23)10-20-19/h3-6,10-11,15-16,22H,7-9H2,1-2H3,(H,21,24)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid has a molecular weight of 377.40 g/mol, XLogP of 0.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).