ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate

C24H42N2O3 — CID 159234425

IUPACethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate
SMILESCCCCCCCN[C@@H](Cc1ccc(OCCNC(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C24H42N2O3/c1-6-8-9-10-11-16-25-22(23(27)28-7-2)19-20-12-14-21(15-13-20)29-18-17-26-24(3,4)5/h12-15,22,25-26H,6-11,16-19H2,1-5H3/t22-/m0/s1
InChIKeyTVQOHXDMVDQLBU-QFIPXVFZSA-N
MW406.61 g/mol
LogP4.49
Rot. Bonds15

About ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate

ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate (PubChem CID 159234425) has the molecular formula C24H42N2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate
PubChem CID159234425
Molecular FormulaC24H42N2O3
Molecular Weight406.61 g/mol
Exact Mass406.32
IUPAC Nameethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate
SMILESCCCCCCCN[C@@H](Cc1ccc(OCCNC(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C24H42N2O3/c1-6-8-9-10-11-16-25-22(23(27)28-7-2)19-20-12-14-21(15-13-20)29-18-17-26-24(3,4)5/h12-15,22,25-26H,6-11,16-19H2,1-5H3/t22-/m0/s1
InChIKeyTVQOHXDMVDQLBU-QFIPXVFZSA-N
XLogP4.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(3R)-4-(4-butoxyphenyl)-3-hydrazinylbutan-2-one
CID 71196039
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 101379521
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate?
The IUPAC name of ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate (CID 159234425) is ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate is CCCCCCCN[C@@H](Cc1ccc(OCCNC(C)(C)C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate?
The InChIKey is TVQOHXDMVDQLBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H42N2O3/c1-6-8-9-10-11-16-25-22(23(27)28-7-2)19-20-12-14-21(15-13-20)29-18-17-26-24(3,4)5/h12-15,22,25-26H,6-11,16-19H2,1-5H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate?
ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate has a molecular weight of 406.61 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[2-(tert-butylamino)ethoxy]phenyl]-2-(heptylamino)propanoate is sourced from PubChem (CID 159234425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).