ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate

C18H22N4O5S — CID 54590753

IUPACethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](CC(N)=O)NC(=O)[C@H](N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(26)14-9-28-17(22-14)13(8-15(20)24)21-16(25)12(19)7-10-3-5-11(23)6-4-10/h3-6,9,12-13,23H,2,7-8,19H2,1H3,(H2,20,24)(H,21,25)/t12-,13+/m1/s1
InChIKeyBNRYEPBYJMUGAN-OLZOCXBDSA-N
MW406.46 g/mol
LogP0.63
Rot. Bonds9

About ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate (PubChem CID 54590753) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate
PubChem CID54590753
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](CC(N)=O)NC(=O)[C@H](N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(26)14-9-28-17(22-14)13(8-15(20)24)21-16(25)12(19)7-10-3-5-11(23)6-4-10/h3-6,9,12-13,23H,2,7-8,19H2,1H3,(H2,20,24)(H,21,25)/t12-,13+/m1/s1
InChIKeyBNRYEPBYJMUGAN-OLZOCXBDSA-N
XLogP0.63
TPSA157.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 76905411
ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 22120046
[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate
CID 175392655
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18231883
(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 145458577
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 145458794
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 63240236
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 2-[1-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 10049321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate (CID 54590753) is ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H](CC(N)=O)NC(=O)[C@H](N)Cc2ccc(O)cc2)n1.
What is the InChIKey of ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BNRYEPBYJMUGAN-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-27-18(26)14-9-28-17(22-14)13(8-15(20)24)21-16(25)12(19)7-10-3-5-11(23)6-4-10/h3-6,9,12-13,23H,2,7-8,19H2,1H3,(H2,20,24)(H,21,25)/t12-,13+/m1/s1.
What are the key properties of ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-3-amino-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 54590753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).