(2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid

C19H30FN5O7 — CID 135189186

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESCC(CF)CC(C)(C)Cn1cc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C19H30FN5O7/c1-11(8-20)7-19(2,3)10-25-9-12(23-24-25)6-14(17(30)31)22-18(32)21-13(16(28)29)4-5-15(26)27/h9,11,13-14H,4-8,10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)(H2,21,22,32)/t11?,13-,14-/m0/s1
InChIKeyXAOGGFNYWMEMQA-VNXPTHQBSA-N
MW459.48 g/mol
LogP0.91
Rot. Bonds14

About (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 135189186) has the molecular formula C19H30FN5O7 and a molecular weight of 459.48 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID135189186
Molecular FormulaC19H30FN5O7
Molecular Weight459.48 g/mol
Exact Mass459.21
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESCC(CF)CC(C)(C)Cn1cc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C19H30FN5O7/c1-11(8-20)7-19(2,3)10-25-9-12(23-24-25)6-14(17(30)31)22-18(32)21-13(16(28)29)4-5-15(26)27/h9,11,13-14H,4-8,10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)(H2,21,22,32)/t11?,13-,14-/m0/s1
InChIKeyXAOGGFNYWMEMQA-VNXPTHQBSA-N
XLogP0.91
TPSA183.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 50.91
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-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid (CID 135189186) is (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid is CC(CF)CC(C)(C)Cn1cc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is XAOGGFNYWMEMQA-VNXPTHQBSA-N. The full InChI is InChI=1S/C19H30FN5O7/c1-11(8-20)7-19(2,3)10-25-9-12(23-24-25)6-14(17(30)31)22-18(32)21-13(16(28)29)4-5-15(26)27/h9,11,13-14H,4-8,10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)(H2,21,22,32)/t11?,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 459.48 g/mol, XLogP of 0.91, 14 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-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 135189186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).