ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate

C22H27NO4 — CID 163362379

IUPACethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-5-27-21(26)19(24)18(15-9-7-6-8-10-15)23-20(25)16-11-13-17(14-12-16)22(2,3)4/h6-14,18-19,24H,5H2,1-4H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyDTCWSUASLHOSBK-OALUTQOASA-N
MW369.46 g/mol
LogP3.38
Rot. Bonds6

About ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate

ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate (PubChem CID 163362379) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
PubChem CID163362379
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-5-27-21(26)19(24)18(15-9-7-6-8-10-15)23-20(25)16-11-13-17(14-12-16)22(2,3)4/h6-14,18-19,24H,5H2,1-4H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyDTCWSUASLHOSBK-OALUTQOASA-N
XLogP3.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 163362371
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate (CID 163362379) is ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate is CCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate?
The InChIKey is DTCWSUASLHOSBK-OALUTQOASA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-27-21(26)19(24)18(15-9-7-6-8-10-15)23-20(25)16-11-13-17(14-12-16)22(2,3)4/h6-14,18-19,24H,5H2,1-4H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate?
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate has a molecular weight of 369.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 163362379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).