(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate

C16H24N2O6S — CID 165386944

IUPAC(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate
SMILESC=C(C)C(=O)OCC[C@H]([NH3+])C(=O)N[C@@H](CCSC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C16H24N2O6S/c1-9(2)15(22)24-7-5-11(17)13(19)18-12(14(20)21)6-8-25-16(23)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyUPPMEEWDFUMDKP-RYUDHWBXSA-N
MW372.44 g/mol
LogP-1.43
Rot. Bonds11

About (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate

(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate (PubChem CID 165386944) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate
PubChem CID165386944
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate
SMILESC=C(C)C(=O)OCC[C@H]([NH3+])C(=O)N[C@@H](CCSC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C16H24N2O6S/c1-9(2)15(22)24-7-5-11(17)13(19)18-12(14(20)21)6-8-25-16(23)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyUPPMEEWDFUMDKP-RYUDHWBXSA-N
XLogP-1.43
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate (CID 165386944) is (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate is C=C(C)C(=O)OCC[C@H]([NH3+])C(=O)N[C@@H](CCSC(=O)C(=C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate?
The InChIKey is UPPMEEWDFUMDKP-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-9(2)15(22)24-7-5-11(17)13(19)18-12(14(20)21)6-8-25-16(23)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate?
(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate has a molecular weight of 372.44 g/mol, XLogP of -1.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylsulfanyl)butanoate is sourced from PubChem (CID 165386944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).