3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid

C19H30N2O4 — CID 123377624

IUPAC3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)CCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O4/c1-13(2)16(17(22)23)21(6)12-11-14-7-9-15(10-8-14)20-18(24)25-19(3,4)5/h7-10,13,16H,11-12H2,1-6H3,(H,20,24)(H,22,23)
InChIKeyOFXCLYOYFZJSKY-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.62
Rot. Bonds7

About 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid

3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid (PubChem CID 123377624) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
PubChem CID123377624
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)CCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O4/c1-13(2)16(17(22)23)21(6)12-11-14-7-9-15(10-8-14)20-18(24)25-19(3,4)5/h7-10,13,16H,11-12H2,1-6H3,(H,20,24)(H,22,23)
InChIKeyOFXCLYOYFZJSKY-UHFFFAOYSA-N
XLogP3.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
(2S)-2-[2-[4-[[(2R)-2-[2-(carbamoylamino)ethyl]-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopropanecarbonyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 147537196
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[3-(propan-2-ylsulfamoylamino)propyl]phenyl]carbamate
CID 110613438
2-[2-[4-[[5-(carbamoylamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 123753622
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid (CID 123377624) is 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid is CC(C)C(C(=O)O)N(C)CCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid?
The InChIKey is OFXCLYOYFZJSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-13(2)16(17(22)23)21(6)12-11-14-7-9-15(10-8-14)20-18(24)25-19(3,4)5/h7-10,13,16H,11-12H2,1-6H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid?
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid is sourced from PubChem (CID 123377624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).