tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C16H24N2O5 — CID 10892684

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)13(18-14(21)12(17)9-19)8-10-4-6-11(20)7-5-10/h4-7,12-13,19-20H,8-9,17H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyHSDNPTSUYSNHCK-STQMWFEESA-N
MW324.38 g/mol
LogP0.08
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate

tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 10892684) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID10892684
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)13(18-14(21)12(17)9-19)8-10-4-6-11(20)7-5-10/h4-7,12-13,19-20H,8-9,17H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyHSDNPTSUYSNHCK-STQMWFEESA-N
XLogP0.08
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223992
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742679
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18744376
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18741425
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18743318
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18744513
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18745076
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 10892684) is tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is HSDNPTSUYSNHCK-STQMWFEESA-N. The full InChI is InChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)13(18-14(21)12(17)9-19)8-10-4-6-11(20)7-5-10/h4-7,12-13,19-20H,8-9,17H2,1-3H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 324.38 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 10892684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).