4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate

C23H28N2O8S — CID 87843932

IUPAC4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)SC[C@@H](NC(C)=O)C(=O)OCCCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C23H28N2O8S/c1-15(17-6-7-19-13-20(31-3)9-8-18(19)12-17)23(28)34-14-21(24-16(2)26)22(27)32-10-4-5-11-33-25(29)30/h6-9,12-13,15,21H,4-5,10-11,14H2,1-3H3,(H,24,26)/t15-,21+/m0/s1
InChIKeyRJMKXSJNPQNWDL-YCRPNKLZSA-N
MW492.55 g/mol
LogP3.25
Rot. Bonds13

About 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate

4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate (PubChem CID 87843932) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate.

Molecular Properties

Compound Name4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
PubChem CID87843932
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)SC[C@@H](NC(C)=O)C(=O)OCCCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C23H28N2O8S/c1-15(17-6-7-19-13-20(31-3)9-8-18(19)12-17)23(28)34-14-21(24-16(2)26)22(27)32-10-4-5-11-33-25(29)30/h6-9,12-13,15,21H,4-5,10-11,14H2,1-3H3,(H,24,26)/t15-,21+/m0/s1
InChIKeyRJMKXSJNPQNWDL-YCRPNKLZSA-N
XLogP3.25
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
CID 91140988
4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate
CID 143078531
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 163141571
S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 69039161
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
The IUPAC name of 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate (CID 87843932) is 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate.
What is the SMILES notation for 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
The canonical SMILES for 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate is COc1ccc2cc([C@H](C)C(=O)SC[C@@H](NC(C)=O)C(=O)OCCCCO[N+](=O)[O-])ccc2c1.
What is the InChIKey of 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
The InChIKey is RJMKXSJNPQNWDL-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-15(17-6-7-19-13-20(31-3)9-8-18(19)12-17)23(28)34-14-21(24-16(2)26)22(27)32-10-4-5-11-33-25(29)30/h6-9,12-13,15,21H,4-5,10-11,14H2,1-3H3,(H,24,26)/t15-,21+/m0/s1.
What are the key properties of 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate?
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate has a molecular weight of 492.55 g/mol, XLogP of 3.25, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate is sourced from PubChem (CID 87843932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).