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

C22H28FN5O8 — CID 71271568

IUPAC2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](Cc1ccc(OCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H28FN5O8/c23-9-1-2-15-13-28(27-26-15)10-11-36-16-5-3-14(4-6-16)12-18(21(33)34)25-22(35)24-17(20(31)32)7-8-19(29)30/h3-6,13,17-18H,1-2,7-12H2,(H,29,30)(H,31,32)(H,33,34)(H2,24,25,35)/t17?,18-/m0/s1
InChIKeyAGVDQJHNKRDSQY-ZVAWYAOSSA-N
MW509.49 g/mol
LogP0.87
Rot. Bonds16

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

2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 71271568) has the molecular formula C22H28FN5O8 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID71271568
Molecular FormulaC22H28FN5O8
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Name2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](Cc1ccc(OCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H28FN5O8/c23-9-1-2-15-13-28(27-26-15)10-11-36-16-5-3-14(4-6-16)12-18(21(33)34)25-22(35)24-17(20(31)32)7-8-19(29)30/h3-6,13,17-18H,1-2,7-12H2,(H,29,30)(H,31,32)(H,33,34)(H2,24,25,35)/t17?,18-/m0/s1
InChIKeyAGVDQJHNKRDSQY-ZVAWYAOSSA-N
XLogP0.87
TPSA192.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid
CID 144538711
(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275649
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-[[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71511775
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275726
2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 122634162
(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
CID 153411113
(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 155358203
(2S)-2-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71275573
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 126590556

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 71271568) is 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@@H](Cc1ccc(OCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is AGVDQJHNKRDSQY-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H28FN5O8/c23-9-1-2-15-13-28(27-26-15)10-11-36-16-5-3-14(4-6-16)12-18(21(33)34)25-22(35)24-17(20(31)32)7-8-19(29)30/h3-6,13,17-18H,1-2,7-12H2,(H,29,30)(H,31,32)(H,33,34)(H2,24,25,35)/t17?,18-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 509.49 g/mol, XLogP of 0.87, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71271568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).