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

C19H29FN6O9 — CID 89418110

IUPAC(2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N(O)[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C19H29FN6O9/c20-8-3-4-12-10-25(24-23-12)11-15(27)21-9-2-1-5-14(18(32)33)26(35)19(34)22-13(17(30)31)6-7-16(28)29/h10,13-14,35H,1-9,11H2,(H,21,27)(H,22,34)(H,28,29)(H,30,31)(H,32,33)/t13-,14-/m0/s1
InChIKeyJXOUDWYGVIQPBA-KBPBESRZSA-N
MW504.47 g/mol
LogP-0.36
Rot. Bonds17

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

(2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid (PubChem CID 89418110) has the molecular formula C19H29FN6O9 and a molecular weight of 504.47 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
PubChem CID89418110
Molecular FormulaC19H29FN6O9
Molecular Weight504.47 g/mol
Exact Mass504.20
IUPAC Name(2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N(O)[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C19H29FN6O9/c20-8-3-4-12-10-25(24-23-12)11-15(27)21-9-2-1-5-14(18(32)33)26(35)19(34)22-13(17(30)31)6-7-16(28)29/h10,13-14,35H,1-9,11H2,(H,21,27)(H,22,34)(H,28,29)(H,30,31)(H,32,33)/t13-,14-/m0/s1
InChIKeyJXOUDWYGVIQPBA-KBPBESRZSA-N
XLogP-0.36
TPSA224.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid (CID 89418110) is (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N(O)[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
The InChIKey is JXOUDWYGVIQPBA-KBPBESRZSA-N. The full InChI is InChI=1S/C19H29FN6O9/c20-8-3-4-12-10-25(24-23-12)11-15(27)21-9-2-1-5-14(18(32)33)26(35)19(34)22-13(17(30)31)6-7-16(28)29/h10,13-14,35H,1-9,11H2,(H,21,27)(H,22,34)(H,28,29)(H,30,31)(H,32,33)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid has a molecular weight of 504.47 g/mol, XLogP of -0.36, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 89418110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).