2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid

C19H29FN6O8 — CID 71271864

IUPAC2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C19H29FN6O8/c20-8-3-4-12-10-26(25-24-12)11-15(27)21-9-2-1-5-13(17(30)31)22-19(34)23-14(18(32)33)6-7-16(28)29/h10,13-14H,1-9,11H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,23,34)/t13-,14?/m0/s1
InChIKeyVDXPHXHILRVRQO-LSLKUGRBSA-N
MW488.47 g/mol
LogP-0.46
Rot. Bonds17

About 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 71271864) has the molecular formula C19H29FN6O8 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID71271864
Molecular FormulaC19H29FN6O8
Molecular Weight488.47 g/mol
Exact Mass488.20
IUPAC Name2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C19H29FN6O8/c20-8-3-4-12-10-26(25-24-12)11-15(27)21-9-2-1-5-13(17(30)31)22-19(34)23-14(18(32)33)6-7-16(28)29/h10,13-14H,1-9,11H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,23,34)/t13-,14?/m0/s1
InChIKeyVDXPHXHILRVRQO-LSLKUGRBSA-N
XLogP-0.46
TPSA212.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10894807, ID P261
CID 89415234
US10894807, ID P005
CID 71271863
US10894807, ID P080
CID 71275650
US10894807, ID P045
CID 71275656
US10894807, ID P046
CID 71275670
US10894807, ID P148
CID 122631280
US10894807, ID P188
CID 122631292
US10894807, ID P276
CID 122631313
US10894807, ID P166
CID 89418110
(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 59247893
(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid
CID 71271738
(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71271825

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 71271864) is 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is VDXPHXHILRVRQO-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H29FN6O8/c20-8-3-4-12-10-26(25-24-12)11-15(27)21-9-2-1-5-13(17(30)31)22-19(34)23-14(18(32)33)6-7-16(28)29/h10,13-14H,1-9,11H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,23,34)/t13-,14?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 488.47 g/mol, XLogP of -0.46, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71271864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).