2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid

C18H25NO6 — CID 67649747

IUPAC2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(=O)C(C)NC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H25NO6/c1-6-14(16(21)22)24-13-9-7-12(8-10-13)15(20)11(2)19-17(23)25-18(3,4)5/h7-11,14H,6H2,1-5H3,(H,19,23)(H,21,22)
InChIKeyUHHKWWXDDIIGQU-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.02
Rot. Bonds7

About 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid

2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid (PubChem CID 67649747) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid
PubChem CID67649747
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(=O)C(C)NC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H25NO6/c1-6-14(16(21)22)24-13-9-7-12(8-10-13)15(20)11(2)19-17(23)25-18(3,4)5/h7-11,14H,6H2,1-5H3,(H,19,23)(H,21,22)
InChIKeyUHHKWWXDDIIGQU-UHFFFAOYSA-N
XLogP3.02
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
2-methoxy-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid
CID 67651649
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[(2R)-1-(5-methylfuran-3-yl)-1-oxopropan-2-yl]carbamate
CID 165465733
(1-hydroxy-2-methylpropan-2-yl) N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 177395488
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
CID 54020369
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid (CID 67649747) is 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid is CCC(Oc1ccc(C(=O)C(C)NC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid?
The InChIKey is UHHKWWXDDIIGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-6-14(16(21)22)24-13-9-7-12(8-10-13)15(20)11(2)19-17(23)25-18(3,4)5/h7-11,14H,6H2,1-5H3,(H,19,23)(H,21,22).
What are the key properties of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid?
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid is sourced from PubChem (CID 67649747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).