2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid

C20H31NO5 — CID 4059685

IUPAC2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid
SMILESCCC(C)C(COC(Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-6-14(2)16(21-19(24)26-20(3,4)5)13-25-17(18(22)23)12-15-10-8-7-9-11-15/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyFTMLRDMMNWLYOE-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.64
Rot. Bonds9

About 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid

2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid (PubChem CID 4059685) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid
PubChem CID4059685
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid
SMILESCCC(C)C(COC(Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-6-14(2)16(21-19(24)26-20(3,4)5)13-25-17(18(22)23)12-15-10-8-7-9-11-15/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyFTMLRDMMNWLYOE-UHFFFAOYSA-N
XLogP3.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70415743
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid (CID 4059685) is 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid is CCC(C)C(COC(Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid?
The InChIKey is FTMLRDMMNWLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-6-14(2)16(21-19(24)26-20(3,4)5)13-25-17(18(22)23)12-15-10-8-7-9-11-15/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,21,24)(H,22,23).
What are the key properties of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid?
2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid has a molecular weight of 365.47 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 4059685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).