(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid

C18H25N5O5S — CID 166862737

IUPAC(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid
SMILESCSCCC(NC(=O)N[C@@H](C)C(=O)O)c1nc([C@@H](N)Cc2ccc(O)cc2)no1
InChIInChI=1S/C18H25N5O5S/c1-10(17(25)26)20-18(27)21-14(7-8-29-2)16-22-15(23-28-16)13(19)9-11-3-5-12(24)6-4-11/h3-6,10,13-14,24H,7-9,19H2,1-2H3,(H,25,26)(H2,20,21,27)/t10-,13-,14?/m0/s1
InChIKeyFCTLRRIPKXMAMV-ARNFLCCRSA-N
MW423.50 g/mol
LogP1.58
Rot. Bonds10

About (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid

(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid (PubChem CID 166862737) has the molecular formula C18H25N5O5S and a molecular weight of 423.50 g/mol. Its IUPAC name is (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid
PubChem CID166862737
Molecular FormulaC18H25N5O5S
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid
SMILESCSCCC(NC(=O)N[C@@H](C)C(=O)O)c1nc([C@@H](N)Cc2ccc(O)cc2)no1
InChIInChI=1S/C18H25N5O5S/c1-10(17(25)26)20-18(27)21-14(7-8-29-2)16-22-15(23-28-16)13(19)9-11-3-5-12(24)6-4-11/h3-6,10,13-14,24H,7-9,19H2,1-2H3,(H,25,26)(H2,20,21,27)/t10-,13-,14?/m0/s1
InChIKeyFCTLRRIPKXMAMV-ARNFLCCRSA-N
XLogP1.58
TPSA163.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
CID 145150694
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 167150123
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 19997880
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19955032
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18489819
acetamide;4-[(2S)-2-amino-2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]ethyl]phenol
CID 142301314
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750145
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18749905
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18745468
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18750262
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14600566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid (CID 166862737) is (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid is CSCCC(NC(=O)N[C@@H](C)C(=O)O)c1nc([C@@H](N)Cc2ccc(O)cc2)no1.
What is the InChIKey of (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid?
The InChIKey is FCTLRRIPKXMAMV-ARNFLCCRSA-N. The full InChI is InChI=1S/C18H25N5O5S/c1-10(17(25)26)20-18(27)21-14(7-8-29-2)16-22-15(23-28-16)13(19)9-11-3-5-12(24)6-4-11/h3-6,10,13-14,24H,7-9,19H2,1-2H3,(H,25,26)(H2,20,21,27)/t10-,13-,14?/m0/s1.
What are the key properties of (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid?
(2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid has a molecular weight of 423.50 g/mol, XLogP of 1.58, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 166862737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).