2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole

C24H28N4O4S2 — CID 134174056

IUPAC2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)n1
InChIInChI=1S/C24H28N4O4S2/c1-3-19-15-33-24(26-19)22(14-18-9-11-20(12-10-18)28-34(31)32)27-23(30)21(25-16(2)29)13-17-7-5-4-6-8-17/h4-12,15,21-22,28H,3,13-14H2,1-2H3,(H,25,29)(H,27,30)(H,31,32)/t21-,22-/m0/s1
InChIKeyVXSXNOZBVPWMHM-VXKWHMMOSA-N
MW500.65 g/mol
LogP3.40
Rot. Bonds11

About 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole

2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole (PubChem CID 134174056) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
PubChem CID134174056
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC Name2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)n1
InChIInChI=1S/C24H28N4O4S2/c1-3-19-15-33-24(26-19)22(14-18-9-11-20(12-10-18)28-34(31)32)27-23(30)21(25-16(2)29)13-17-7-5-4-6-8-17/h4-12,15,21-22,28H,3,13-14H2,1-2H3,(H,25,29)(H,27,30)(H,31,32)/t21-,22-/m0/s1
InChIKeyVXSXNOZBVPWMHM-VXKWHMMOSA-N
XLogP3.40
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134426266
4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134426524
4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134174160
4-ethyl-2-[(1S)-1-[[2-(3-hydroxyphenyl)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134174033
2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole
CID 144710291
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134426265
4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134174169
azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90404873
2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-4-methyl-1,3-thiazole
CID 134174079
2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
CID 167244433

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The IUPAC name of 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole (CID 134174056) is 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole.
What is the SMILES notation for 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The canonical SMILES for 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)n1.
What is the InChIKey of 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The InChIKey is VXSXNOZBVPWMHM-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-3-19-15-33-24(26-19)22(14-18-9-11-20(12-10-18)28-34(31)32)27-23(30)21(25-16(2)29)13-17-7-5-4-6-8-17/h4-12,15,21-22,28H,3,13-14H2,1-2H3,(H,25,29)(H,27,30)(H,31,32)/t21-,22-/m0/s1.
What are the key properties of 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole has a molecular weight of 500.65 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole is sourced from PubChem (CID 134174056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).