ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C15H22N2O5 — CID 7073375

IUPACethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)[C@@H](C)O
InChIInChI=1S/C15H22N2O5/c1-3-22-15(21)12(17-14(20)13(16)9(2)18)8-10-4-6-11(19)7-5-10/h4-7,9,12-13,18-19H,3,8,16H2,1-2H3,(H,17,20)/t9-,12+,13-/m1/s1
InChIKeyYVXVFUDIPSKCTF-JIMOISOXSA-N
MW310.35 g/mol
LogP-0.31
Rot. Bonds7

About ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate

ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 7073375) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID7073375
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Nameethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)[C@@H](C)O
InChIInChI=1S/C15H22N2O5/c1-3-22-15(21)12(17-14(20)13(16)9(2)18)8-10-4-6-11(19)7-5-10/h4-7,9,12-13,18-19H,3,8,16H2,1-2H3,(H,17,20)/t9-,12+,13-/m1/s1
InChIKeyYVXVFUDIPSKCTF-JIMOISOXSA-N
XLogP-0.31
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 45107549
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18745456
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18745465
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
ethyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 76905411
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18749110
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18748770
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18747457

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 7073375) is ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)[C@@H](C)O.
What is the InChIKey of ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is YVXVFUDIPSKCTF-JIMOISOXSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-3-22-15(21)12(17-14(20)13(16)9(2)18)8-10-4-6-11(19)7-5-10/h4-7,9,12-13,18-19H,3,8,16H2,1-2H3,(H,17,20)/t9-,12+,13-/m1/s1.
What are the key properties of ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 310.35 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 7073375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).