methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate

C17H27NO3 — CID 43776073

IUPACmethyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)CCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C17H27NO3/c1-12(2)16(17(19)21-5)18-13(3)6-7-14-8-10-15(20-4)11-9-14/h8-13,16,18H,6-7H2,1-5H3/t13?,16-/m0/s1
InChIKeyGVLNMVCPIRQKIA-VYIIXAMBSA-N
MW293.41 g/mol
LogP2.80
Rot. Bonds8

About methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate

methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate (PubChem CID 43776073) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
PubChem CID43776073
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)CCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C17H27NO3/c1-12(2)16(17(19)21-5)18-13(3)6-7-14-8-10-15(20-4)11-9-14/h8-13,16,18H,6-7H2,1-5H3/t13?,16-/m0/s1
InChIKeyGVLNMVCPIRQKIA-VYIIXAMBSA-N
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43452164
methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
CID 43508849
methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate
CID 61171503
2-amino-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119288095
(2R)-2-[[(2S)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-phenylacetamide
CID 95588807
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
1-amino-N-[4-(4-methoxyphenyl)butan-2-yl]cyclopentane-1-carboxamide
CID 119288107
2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
CID 65055651
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
N-(4-methoxybutan-2-yl)-4-(4-methoxyphenyl)butan-2-amine
CID 64600673
methyl 2-[1-(4-methoxyphenyl)propylamino]-3-methylbutanoate
CID 60722003
methyl 3-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 43536651

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate (CID 43776073) is methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)CCc1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate?
The InChIKey is GVLNMVCPIRQKIA-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)16(17(19)21-5)18-13(3)6-7-14-8-10-15(20-4)11-9-14/h8-13,16,18H,6-7H2,1-5H3/t13?,16-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate?
methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate has a molecular weight of 293.41 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate is sourced from PubChem (CID 43776073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).