(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid

C17H17FN4O5 — CID 170436898

IUPAC(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](O)Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C17H17FN4O5/c18-10-1-3-12-9(7-20-14(12)6-10)5-15(24)16(25)22-13(17(26)27)4-2-11(23)8-21-19/h1,3,6-8,13,15,20,24H,2,4-5H2,(H,22,25)(H,26,27)/t13-,15-/m0/s1
InChIKeyPHTLGPHCRILANH-ZFWWWQNUSA-N
MW376.34 g/mol
LogP0.43
Rot. Bonds9

About (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid (PubChem CID 170436898) has the molecular formula C17H17FN4O5 and a molecular weight of 376.34 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
PubChem CID170436898
Molecular FormulaC17H17FN4O5
Molecular Weight376.34 g/mol
Exact Mass376.12
IUPAC Name(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](O)Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C17H17FN4O5/c18-10-1-3-12-9(7-20-14(12)6-10)5-15(24)16(25)22-13(17(26)27)4-2-11(23)8-21-19/h1,3,6-8,13,15,20,24H,2,4-5H2,(H,22,25)(H,26,27)/t13-,15-/m0/s1
InChIKeyPHTLGPHCRILANH-ZFWWWQNUSA-N
XLogP0.43
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436922
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436517
2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436801
(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436778
6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
6-diazo-2-[[3-(7-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-5-oxohexanoic acid
CID 170436882
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate
CID 170443586
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436535
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid (CID 170436898) is (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](O)Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
The InChIKey is PHTLGPHCRILANH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H17FN4O5/c18-10-1-3-12-9(7-20-14(12)6-10)5-15(24)16(25)22-13(17(26)27)4-2-11(23)8-21-19/h1,3,6-8,13,15,20,24H,2,4-5H2,(H,22,25)(H,26,27)/t13-,15-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid has a molecular weight of 376.34 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).