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

C14H20FN5O7 — CID 122631324

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1cn(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C14H20FN5O7/c15-4-1-5-20-7-8(18-19-20)6-10(13(25)26)17-14(27)16-9(12(23)24)2-3-11(21)22/h7,9-10H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H2,16,17,27)/t9-,10-/m0/s1
InChIKeyVAXGDZHFFONXJD-UWVGGRQHSA-N
MW389.34 g/mol
LogP-0.75
Rot. Bonds12

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

(2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 122631324) has the molecular formula C14H20FN5O7 and a molecular weight of 389.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID122631324
Molecular FormulaC14H20FN5O7
Molecular Weight389.34 g/mol
Exact Mass389.13
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1cn(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C14H20FN5O7/c15-4-1-5-20-7-8(18-19-20)6-10(13(25)26)17-14(27)16-9(12(23)24)2-3-11(21)22/h7,9-10H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H2,16,17,27)/t9-,10-/m0/s1
InChIKeyVAXGDZHFFONXJD-UWVGGRQHSA-N
XLogP-0.75
TPSA183.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid (CID 122631324) is (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1cn(CCCF)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is VAXGDZHFFONXJD-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20FN5O7/c15-4-1-5-20-7-8(18-19-20)6-10(13(25)26)17-14(27)16-9(12(23)24)2-3-11(21)22/h7,9-10H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H2,16,17,27)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 389.34 g/mol, XLogP of -0.75, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).