(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid

C15H29FN2O4 — CID 155104023

IUPAC(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(CCF)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29FN2O4/c1-5-6-7-12(13(19)20)18(10-8-16)11-9-17-14(21)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyRWYHOUIBLGBXGA-LBPRGKRZSA-N
MW320.41 g/mol
LogP2.43
Rot. Bonds10

About (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid

(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid (PubChem CID 155104023) has the molecular formula C15H29FN2O4 and a molecular weight of 320.41 g/mol. Its IUPAC name is (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
PubChem CID155104023
Molecular FormulaC15H29FN2O4
Molecular Weight320.41 g/mol
Exact Mass320.21
IUPAC Name(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(CCF)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29FN2O4/c1-5-6-7-12(13(19)20)18(10-8-16)11-9-17-14(21)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyRWYHOUIBLGBXGA-LBPRGKRZSA-N
XLogP2.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
CID 155121101
2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid
CID 4712515
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
tert-butyl N-butylcarbamate;methane
CID 153346289
fermium;2-[methyl(oxomethyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166490318
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid
CID 131721921
2-[hex-3-ynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 155120889
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid (CID 155104023) is (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid is CCCC[C@@H](C(=O)O)N(CCF)CCNC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
The InChIKey is RWYHOUIBLGBXGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29FN2O4/c1-5-6-7-12(13(19)20)18(10-8-16)11-9-17-14(21)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid is sourced from PubChem (CID 155104023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).