2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid

C22H30N4O8S — CID 58860394

IUPAC2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid
SMILESCCC(=O)NCCC(=O)N[C@@H](CO)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1CSC(C)=O
InChIInChI=1S/C22H30N4O8S/c1-3-18(29)23-9-7-19(30)26-17(11-27)20(31)24-8-6-14-4-5-16(25-21(32)22(33)34)10-15(14)12-35-13(2)28/h4-5,10,17,27H,3,6-9,11-12H2,1-2H3,(H,23,29)(H,24,31)(H,25,32)(H,26,30)(H,33,34)/t17-/m0/s1
InChIKeyGGRFHDMDPPLTIR-KRWDZBQOSA-N
MW510.57 g/mol
LogP-0.46
Rot. Bonds13

About 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid

2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid (PubChem CID 58860394) has the molecular formula C22H30N4O8S and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid
PubChem CID58860394
Molecular FormulaC22H30N4O8S
Molecular Weight510.57 g/mol
Exact Mass510.18
IUPAC Name2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid
SMILESCCC(=O)NCCC(=O)N[C@@H](CO)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1CSC(C)=O
InChIInChI=1S/C22H30N4O8S/c1-3-18(29)23-9-7-19(30)26-17(11-27)20(31)24-8-6-14-4-5-16(25-21(32)22(33)34)10-15(14)12-35-13(2)28/h4-5,10,17,27H,3,6-9,11-12H2,1-2H3,(H,23,29)(H,24,31)(H,25,32)(H,26,30)(H,33,34)/t17-/m0/s1
InChIKeyGGRFHDMDPPLTIR-KRWDZBQOSA-N
XLogP-0.46
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid (CID 58860394) is 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid is CCC(=O)NCCC(=O)N[C@@H](CO)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1CSC(C)=O.
What is the InChIKey of 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid?
The InChIKey is GGRFHDMDPPLTIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O8S/c1-3-18(29)23-9-7-19(30)26-17(11-27)20(31)24-8-6-14-4-5-16(25-21(32)22(33)34)10-15(14)12-35-13(2)28/h4-5,10,17,27H,3,6-9,11-12H2,1-2H3,(H,23,29)(H,24,31)(H,25,32)(H,26,30)(H,33,34)/t17-/m0/s1.
What are the key properties of 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid?
2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid has a molecular weight of 510.57 g/mol, XLogP of -0.46, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetylsulfanylmethyl)-4-[2-[[(2S)-3-hydroxy-2-[3-(propanoylamino)propanoylamino]propanoyl]amino]ethyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 58860394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).