(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid

C16H19FN4O4 — CID 39313777

IUPAC(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C16H19FN4O4/c17-11-4-3-10-5-7-21(13(10)8-11)9-14(22)20-12(15(23)24)2-1-6-19-16(18)25/h3-5,7-8,12H,1-2,6,9H2,(H,20,22)(H,23,24)(H3,18,19,25)/t12-/m1/s1
InChIKeyCZTTXLRKGQRCMB-GFCCVEGCSA-N
MW350.35 g/mol
LogP0.80
Rot. Bonds8

About (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid

(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid (PubChem CID 39313777) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid
PubChem CID39313777
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C16H19FN4O4/c17-11-4-3-10-5-7-21(13(10)8-11)9-14(22)20-12(15(23)24)2-1-6-19-16(18)25/h3-5,7-8,12H,1-2,6,9H2,(H,20,22)(H,23,24)(H3,18,19,25)/t12-/m1/s1
InChIKeyCZTTXLRKGQRCMB-GFCCVEGCSA-N
XLogP0.80
TPSA126.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid (CID 39313777) is (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid is NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(F)cc21)C(=O)O.
What is the InChIKey of (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is CZTTXLRKGQRCMB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19FN4O4/c17-11-4-3-10-5-7-21(13(10)8-11)9-14(22)20-12(15(23)24)2-1-6-19-16(18)25/h3-5,7-8,12H,1-2,6,9H2,(H,20,22)(H,23,24)(H3,18,19,25)/t12-/m1/s1.
What are the key properties of (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid?
(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 350.35 g/mol, XLogP of 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 39313777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).