2-butylhexyl (2S)-2-amino-3-phenylpropanoate

C19H31NO2 — CID 168741715

IUPAC2-butylhexyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCC(CCCC)COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H31NO2/c1-3-5-10-17(11-6-4-2)15-22-19(21)18(20)14-16-12-8-7-9-13-16/h7-9,12-13,17-18H,3-6,10-11,14-15,20H2,1-2H3/t18-/m0/s1
InChIKeyFBDPFUMRFDJXFM-SFHVURJKSA-N
MW305.46 g/mol
LogP4.10
Rot. Bonds11

About 2-butylhexyl (2S)-2-amino-3-phenylpropanoate

2-butylhexyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 168741715) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2-butylhexyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-butylhexyl (2S)-2-amino-3-phenylpropanoate
PubChem CID168741715
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2-butylhexyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCC(CCCC)COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H31NO2/c1-3-5-10-17(11-6-4-2)15-22-19(21)18(20)14-16-12-8-7-9-13-16/h7-9,12-13,17-18H,3-6,10-11,14-15,20H2,1-2H3/t18-/m0/s1
InChIKeyFBDPFUMRFDJXFM-SFHVURJKSA-N
XLogP4.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
2-ethylbutyl 2-amino-3-phenylpropanoate;phenol
CID 168915046
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136

Frequently Asked Questions

What is the IUPAC name of 2-butylhexyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-butylhexyl (2S)-2-amino-3-phenylpropanoate (CID 168741715) is 2-butylhexyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-butylhexyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-butylhexyl (2S)-2-amino-3-phenylpropanoate is CCCCC(CCCC)COC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 2-butylhexyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is FBDPFUMRFDJXFM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-5-10-17(11-6-4-2)15-22-19(21)18(20)14-16-12-8-7-9-13-16/h7-9,12-13,17-18H,3-6,10-11,14-15,20H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-butylhexyl (2S)-2-amino-3-phenylpropanoate?
2-butylhexyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 305.46 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 168741715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).