(2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

C22H27FN6O8 — CID 71275624

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)Cn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H27FN6O8/c23-9-1-2-15-11-29(28-27-15)12-18(30)24-14-5-3-13(4-6-14)10-17(21(35)36)26-22(37)25-16(20(33)34)7-8-19(31)32/h3-6,11,16-17H,1-2,7-10,12H2,(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H2,25,26,37)/t16-,17-/m0/s1
InChIKeyFFYBYWYFVZKGSY-IRXDYDNUSA-N
MW522.49 g/mol
LogP0.43
Rot. Bonds15

About (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 71275624) has the molecular formula C22H27FN6O8 and a molecular weight of 522.49 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID71275624
Molecular FormulaC22H27FN6O8
Molecular Weight522.49 g/mol
Exact Mass522.19
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)Cn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H27FN6O8/c23-9-1-2-15-11-29(28-27-15)12-18(30)24-14-5-3-13(4-6-14)10-17(21(35)36)26-22(37)25-16(20(33)34)7-8-19(31)32/h3-6,11,16-17H,1-2,7-10,12H2,(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H2,25,26,37)/t16-,17-/m0/s1
InChIKeyFFYBYWYFVZKGSY-IRXDYDNUSA-N
XLogP0.43
TPSA212.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 71528757
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 49783020
(10S,13S,16S,19R)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 89570499
US10894807, ID P238
CID 71511775
US10894807, ID P200
CID 89418133
US10894807, ID P278
CID 122631309
US10894807, ID P292
CID 122631317
US10894807, ID P246
CID 122631356
US10894807, ID P283
CID 122631367
US10894807, ID P287
CID 122631370
US10894807, ID P280
CID 122634162
US10894807, ID P253
CID 155357368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 71275624) is (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)Cn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is FFYBYWYFVZKGSY-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27FN6O8/c23-9-1-2-15-11-29(28-27-15)12-18(30)24-14-5-3-13(4-6-14)10-17(21(35)36)26-22(37)25-16(20(33)34)7-8-19(31)32/h3-6,11,16-17H,1-2,7-10,12H2,(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H2,25,26,37)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 522.49 g/mol, XLogP of 0.43, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).