(4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid

C21H27FN2O8 — CID 163410513

IUPAC(4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid
SMILESCC(=O)[C@H](CCC(=O)O)OC(=O)N[C@@H](CCCCNC(=O)c1ccc(C)cc1F)C(=O)O
InChIInChI=1S/C21H27FN2O8/c1-12-6-7-14(15(22)11-12)19(28)23-10-4-3-5-16(20(29)30)24-21(31)32-17(13(2)25)8-9-18(26)27/h6-7,11,16-17H,3-5,8-10H2,1-2H3,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t16-,17-/m0/s1
InChIKeyAABJHQDXYJGODD-IRXDYDNUSA-N
MW454.45 g/mol
LogP2.04
Rot. Bonds13

About (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid

(4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid (PubChem CID 163410513) has the molecular formula C21H27FN2O8 and a molecular weight of 454.45 g/mol. Its IUPAC name is (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid
PubChem CID163410513
Molecular FormulaC21H27FN2O8
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid
SMILESCC(=O)[C@H](CCC(=O)O)OC(=O)N[C@@H](CCCCNC(=O)c1ccc(C)cc1F)C(=O)O
InChIInChI=1S/C21H27FN2O8/c1-12-6-7-14(15(22)11-12)19(28)23-10-4-3-5-16(20(29)30)24-21(31)32-17(13(2)25)8-9-18(26)27/h6-7,11,16-17H,3-5,8-10H2,1-2H3,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t16-,17-/m0/s1
InChIKeyAABJHQDXYJGODD-IRXDYDNUSA-N
XLogP2.04
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid with MolForge

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Related Compounds

2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843535
2-fluoro-4-methyl-N-(5-methylhexyl)benzamide
CID 79790982
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-fluoro-4-methyl-N-pentylbenzamide
CID 79770349
4-[(2-fluoro-5-methylbenzoyl)amino]butanoic acid
CID 62514075
6-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]hexanoic acid
CID 119220141
(2R)-4-amino-2-[(2-fluoro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821559
(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
CID 120615201
N-(5-chloropentyl)-2-fluoro-4-methylbenzamide
CID 107320953
2-fluoro-N-(5-iodopentyl)-4-methylbenzamide
CID 107322226

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid (CID 163410513) is (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid is CC(=O)[C@H](CCC(=O)O)OC(=O)N[C@@H](CCCCNC(=O)c1ccc(C)cc1F)C(=O)O.
What is the InChIKey of (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid?
The InChIKey is AABJHQDXYJGODD-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27FN2O8/c1-12-6-7-14(15(22)11-12)19(28)23-10-4-3-5-16(20(29)30)24-21(31)32-17(13(2)25)8-9-18(26)27/h6-7,11,16-17H,3-5,8-10H2,1-2H3,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid?
(4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid has a molecular weight of 454.45 g/mol, XLogP of 2.04, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid is sourced from PubChem (CID 163410513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).