ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate

C18H29NO4S — CID 70073734

IUPACethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H29NO4S/c1-6-23-17(20)14(2)19-16(12-15-10-8-7-9-11-15)13-24(21,22)18(3,4)5/h7-11,14,16,19H,6,12-13H2,1-5H3/t14-,16?/m0/s1
InChIKeyABHFFPHOHIZVPW-LBAUFKAWSA-N
MW355.50 g/mol
LogP2.35
Rot. Bonds8

About ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate

ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate (PubChem CID 70073734) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate
PubChem CID70073734
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Nameethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H29NO4S/c1-6-23-17(20)14(2)19-16(12-15-10-8-7-9-11-15)13-24(21,22)18(3,4)5/h7-11,14,16,19H,6,12-13H2,1-5H3/t14-,16?/m0/s1
InChIKeyABHFFPHOHIZVPW-LBAUFKAWSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1-phenylbutan-2-ylamino)propanoate
CID 79008142
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
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CID 63261414
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
2-(1-phenylpentan-2-ylamino)propanoic acid
CID 122035581
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
CID 164810275
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate (CID 70073734) is ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate is CCOC(=O)[C@H](C)NC(Cc1ccccc1)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate?
The InChIKey is ABHFFPHOHIZVPW-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-6-23-17(20)14(2)19-16(12-15-10-8-7-9-11-15)13-24(21,22)18(3,4)5/h7-11,14,16,19H,6,12-13H2,1-5H3/t14-,16?/m0/s1.
What are the key properties of ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate?
ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate has a molecular weight of 355.50 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate is sourced from PubChem (CID 70073734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).