butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate

C21H27NO4 — CID 118859513

IUPACbutyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C21H27NO4/c1-5-6-11-26-21(24)15(3)22-20(23)14(2)16-7-8-18-13-19(25-4)10-9-17(18)12-16/h7-10,12-15H,5-6,11H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeySKAVRAJYBZZUFL-GJZGRUSLSA-N
MW357.45 g/mol
LogP3.80
Rot. Bonds8

About butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate

butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate (PubChem CID 118859513) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
PubChem CID118859513
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namebutyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C21H27NO4/c1-5-6-11-26-21(24)15(3)22-20(23)14(2)16-7-8-18-13-19(25-4)10-9-17(18)12-16/h7-10,12-15H,5-6,11H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeySKAVRAJYBZZUFL-GJZGRUSLSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(2S)-pentan-2-yl]propanamide
CID 95247403
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
CID 39951625
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 39951624
methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-4-methylpentanoate
CID 14178708
N-[(2S)-1-aminopropan-2-yl]-2-(6-methoxynaphthalen-2-yl)propanamide;hydrochloride
CID 120507302
(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324
(2S)-N-(4-hexoxyphenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 54790083
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
N-[2-(ethylamino)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 119505947

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate (CID 118859513) is butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate is CCCCOC(=O)[C@H](C)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate?
The InChIKey is SKAVRAJYBZZUFL-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-6-11-26-21(24)15(3)22-20(23)14(2)16-7-8-18-13-19(25-4)10-9-17(18)12-16/h7-10,12-15H,5-6,11H2,1-4H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate?
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate has a molecular weight of 357.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate is sourced from PubChem (CID 118859513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).