methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate

C22H34N4O7S — CID 52947635

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C22H34N4O7S/c1-14-9-11-18(12-10-14)34(31,32)23-13-7-6-8-19(21(29)25-16(3)22(30)33-5)26-20(28)15(2)24-17(4)27/h9-12,15-16,19,23H,6-8,13H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)/t15-,16-,19-/m0/s1
InChIKeyKGVVDTAHNBPNMG-BXWFABGCSA-N
MW498.60 g/mol
LogP0.13
Rot. Bonds13

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate (PubChem CID 52947635) has the molecular formula C22H34N4O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate
PubChem CID52947635
Molecular FormulaC22H34N4O7S
Molecular Weight498.60 g/mol
Exact Mass498.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C22H34N4O7S/c1-14-9-11-18(12-10-14)34(31,32)23-13-7-6-8-19(21(29)25-16(3)22(30)33-5)26-20(28)15(2)24-17(4)27/h9-12,15-16,19,23H,6-8,13H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)/t15-,16-,19-/m0/s1
InChIKeyKGVVDTAHNBPNMG-BXWFABGCSA-N
XLogP0.13
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate (CID 52947635) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate?
The InChIKey is KGVVDTAHNBPNMG-BXWFABGCSA-N. The full InChI is InChI=1S/C22H34N4O7S/c1-14-9-11-18(12-10-14)34(31,32)23-13-7-6-8-19(21(29)25-16(3)22(30)33-5)26-20(28)15(2)24-17(4)27/h9-12,15-16,19,23H,6-8,13H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)/t15-,16-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate has a molecular weight of 498.60 g/mol, XLogP of 0.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 52947635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).