(2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid

C18H36N2O4 — CID 175182682

IUPAC(2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid
SMILESCCCCN(CCNC(=O)OC(C)(C)C)[C@@](C)(CCCC)C(=O)O
InChIInChI=1S/C18H36N2O4/c1-7-9-11-18(6,15(21)22)20(13-10-8-2)14-12-19-16(23)24-17(3,4)5/h7-14H2,1-6H3,(H,19,23)(H,21,22)/t18-/m0/s1
InChIKeyMEUIBUZBOJZDHE-SFHVURJKSA-N
MW344.50 g/mol
LogP3.65
Rot. Bonds11

About (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid

(2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid (PubChem CID 175182682) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid
PubChem CID175182682
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name(2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid
SMILESCCCCN(CCNC(=O)OC(C)(C)C)[C@@](C)(CCCC)C(=O)O
InChIInChI=1S/C18H36N2O4/c1-7-9-11-18(6,15(21)22)20(13-10-8-2)14-12-19-16(23)24-17(3,4)5/h7-14H2,1-6H3,(H,19,23)(H,21,22)/t18-/m0/s1
InChIKeyMEUIBUZBOJZDHE-SFHVURJKSA-N
XLogP3.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(dibutylamino)-2-methylhexanoic acid
CID 174674804
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[4-amino-3-[butan-2-yl(butyl)amino]butyl]carbamate
CID 102729851
tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
CID 155121101
(2S)-2-[2-fluoroethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
CID 155104023
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid?
The IUPAC name of (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid (CID 175182682) is (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid.
What is the SMILES notation for (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid?
The canonical SMILES for (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid is CCCCN(CCNC(=O)OC(C)(C)C)[C@@](C)(CCCC)C(=O)O.
What is the InChIKey of (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid?
The InChIKey is MEUIBUZBOJZDHE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-7-9-11-18(6,15(21)22)20(13-10-8-2)14-12-19-16(23)24-17(3,4)5/h7-14H2,1-6H3,(H,19,23)(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid?
(2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid has a molecular weight of 344.50 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-methylhexanoic acid is sourced from PubChem (CID 175182682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).