[4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate

C20H29NO4 — CID 91251724

IUPAC[4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate
SMILESCCC(C)C(=O)NC(CC)C(=O)OCc1ccc(OCC2CC2)cc1
InChIInChI=1S/C20H29NO4/c1-4-14(3)19(22)21-18(5-2)20(23)25-13-16-8-10-17(11-9-16)24-12-15-6-7-15/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,21,22)
InChIKeyFEFLOBIEOVWKDX-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.46
Rot. Bonds10

About [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate

[4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate (PubChem CID 91251724) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate.

Molecular Properties

Compound Name[4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate
PubChem CID91251724
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate
SMILESCCC(C)C(=O)NC(CC)C(=O)OCc1ccc(OCC2CC2)cc1
InChIInChI=1S/C20H29NO4/c1-4-14(3)19(22)21-18(5-2)20(23)25-13-16-8-10-17(11-9-16)24-12-15-6-7-15/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,21,22)
InChIKeyFEFLOBIEOVWKDX-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxyphenyl)methyl 2-methylbutanoate
CID 146892900
2-[[4-(cyclopropylmethoxy)benzoyl]amino]butanoic acid
CID 119223456
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]propanamide
CID 10490793
2-amino-N-[4-(cyclopropylmethoxy)phenyl]pentanamide
CID 119325264
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 120510622
methyl 4-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 59134632
[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
CID 70639906
4-(cyclopropylmethoxy)-N-ethoxybenzamide
CID 60572474
(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
CID 59625103
methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate
CID 70124742
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
4-[[4-[(4-hydroxyphenoxy)methyl]cyclohexyl]methoxy]phenol
CID 118229789

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate?
The IUPAC name of [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate (CID 91251724) is [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate.
What is the SMILES notation for [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate?
The canonical SMILES for [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate is CCC(C)C(=O)NC(CC)C(=O)OCc1ccc(OCC2CC2)cc1.
What is the InChIKey of [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate?
The InChIKey is FEFLOBIEOVWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-14(3)19(22)21-18(5-2)20(23)25-13-16-8-10-17(11-9-16)24-12-15-6-7-15/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,21,22).
What are the key properties of [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate?
[4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate has a molecular weight of 347.46 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate is sourced from PubChem (CID 91251724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).