(2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid

C15H24N4O7S — CID 170041697

IUPAC(2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCc1nnc(S(C)(=O)=O)o1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C15H24N4O7S/c1-8(2)12(13(21)16-9(3)14(22)23)17-10(20)6-5-7-11-18-19-15(26-11)27(4,24)25/h8-9,12H,5-7H2,1-4H3,(H,16,21)(H,17,20)(H,22,23)/t9-,12+/m1/s1
InChIKeyPTEQYKCBDLIXJW-SKDRFNHKSA-N
MW404.45 g/mol
LogP-0.47
Rot. Bonds10

About (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid

(2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid (PubChem CID 170041697) has the molecular formula C15H24N4O7S and a molecular weight of 404.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid
PubChem CID170041697
Molecular FormulaC15H24N4O7S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name(2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCc1nnc(S(C)(=O)=O)o1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C15H24N4O7S/c1-8(2)12(13(21)16-9(3)14(22)23)17-10(20)6-5-7-11-18-19-15(26-11)27(4,24)25/h8-9,12H,5-7H2,1-4H3,(H,16,21)(H,17,20)(H,22,23)/t9-,12+/m1/s1
InChIKeyPTEQYKCBDLIXJW-SKDRFNHKSA-N
XLogP-0.47
TPSA168.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 87405364
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoylamino]propanoic acid
CID 119238057
N-(1-hydroxypropan-2-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 110890211
4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 104521010
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-phenoxyacetamide
CID 9188757
N-[3-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-propan-2-ylbenzenesulfonamide
CID 9188811
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18487868

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid (CID 170041697) is (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)CCCc1nnc(S(C)(=O)=O)o1)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid?
The InChIKey is PTEQYKCBDLIXJW-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H24N4O7S/c1-8(2)12(13(21)16-9(3)14(22)23)17-10(20)6-5-7-11-18-19-15(26-11)27(4,24)25/h8-9,12H,5-7H2,1-4H3,(H,16,21)(H,17,20)(H,22,23)/t9-,12+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid?
(2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid has a molecular weight of 404.45 g/mol, XLogP of -0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-methyl-2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 170041697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).