methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate

C20H27N5O6S2 — CID 11016534

IUPACmethyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H27N5O6S2/c1-30-19(27)17(12-15-13-32-20(21)22-15)23-18(26)16(11-14-5-3-2-4-6-14)24-33(28,29)25-7-9-31-10-8-25/h2-6,13,16-17,24H,7-12H2,1H3,(H2,21,22)(H,23,26)/t16-,17-/m0/s1
InChIKeyVCYZMSHDRJNPDR-IRXDYDNUSA-N
MW497.60 g/mol
LogP-0.30
Rot. Bonds10

About methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate

methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate (PubChem CID 11016534) has the molecular formula C20H27N5O6S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate
PubChem CID11016534
Molecular FormulaC20H27N5O6S2
Molecular Weight497.60 g/mol
Exact Mass497.14
IUPAC Namemethyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H27N5O6S2/c1-30-19(27)17(12-15-13-32-20(21)22-15)23-18(26)16(11-14-5-3-2-4-6-14)24-33(28,29)25-7-9-31-10-8-25/h2-6,13,16-17,24H,7-12H2,1H3,(H2,21,22)(H,23,26)/t16-,17-/m0/s1
InChIKeyVCYZMSHDRJNPDR-IRXDYDNUSA-N
XLogP-0.30
TPSA152.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride
CID 45264234
N-[2,6-di(propan-2-yl)phenyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 19874945
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate
CID 57312933
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]morpholine-4-sulfonamide
CID 102675573
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 70056953
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
CID 139079471
(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
(4S)-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-5-phenylpentanamide
CID 15126560
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate (CID 11016534) is methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate is COC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1.
What is the InChIKey of methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate?
The InChIKey is VCYZMSHDRJNPDR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N5O6S2/c1-30-19(27)17(12-15-13-32-20(21)22-15)23-18(26)16(11-14-5-3-2-4-6-14)24-33(28,29)25-7-9-31-10-8-25/h2-6,13,16-17,24H,7-12H2,1H3,(H2,21,22)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate?
methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate has a molecular weight of 497.60 g/mol, XLogP of -0.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 11016534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).