ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate

C24H31N2O8S- — CID 163141571

IUPACethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](CSC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)NC(=O)C(C)(C)CON([O-])O
InChIInChI=1S/C24H31N2O8S/c1-6-33-21(27)20(25-23(29)24(3,4)14-34-26(30)31)13-35-22(28)15(2)16-7-8-18-12-19(32-5)10-9-17(18)11-16/h7-12,15,20,30H,6,13-14H2,1-5H3,(H,25,29)/q-1/t15-,20+/m0/s1
InChIKeyMWJMLZPEUCPCLA-MGPUTAFESA-N
MW507.59 g/mol
LogP3.41
Rot. Bonds12

About ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate

ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate (PubChem CID 163141571) has the molecular formula C24H31N2O8S- and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
PubChem CID163141571
Molecular FormulaC24H31N2O8S-
Molecular Weight507.59 g/mol
Exact Mass507.18
IUPAC Nameethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](CSC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)NC(=O)C(C)(C)CON([O-])O
InChIInChI=1S/C24H31N2O8S/c1-6-33-21(27)20(25-23(29)24(3,4)14-34-26(30)31)13-35-22(28)15(2)16-7-8-18-12-19(32-5)10-9-17(18)11-16/h7-12,15,20,30H,6,13-14H2,1-5H3,(H,25,29)/q-1/t15-,20+/m0/s1
InChIKeyMWJMLZPEUCPCLA-MGPUTAFESA-N
XLogP3.41
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
CID 91140988
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
2-[hydroxy(oxido)amino]oxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163127926
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
ethyl 2-[3-(6-methoxynaphthalen-2-yl)but-1-en-2-ylsulfanylmethyl]-4-oxopentanoate
CID 91195731
1,1-diethoxyethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 141165174
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952145

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate (CID 163141571) is ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate is CCOC(=O)[C@@H](CSC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)NC(=O)C(C)(C)CON([O-])O.
What is the InChIKey of ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
The InChIKey is MWJMLZPEUCPCLA-MGPUTAFESA-N. The full InChI is InChI=1S/C24H31N2O8S/c1-6-33-21(27)20(25-23(29)24(3,4)14-34-26(30)31)13-35-22(28)15(2)16-7-8-18-12-19(32-5)10-9-17(18)11-16/h7-12,15,20,30H,6,13-14H2,1-5H3,(H,25,29)/q-1/t15-,20+/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate has a molecular weight of 507.59 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate is sourced from PubChem (CID 163141571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).