2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid

C20H33N3O9S — CID 95565993

IUPAC2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
SMILESCCC(=O)N[C@@H](CSC[C@H](COC(=O)CC)OC(=O)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C20H33N3O9S/c1-5-15(24)23-14(20(30)22-12(4)19(29)21-8-16(25)26)11-33-10-13(32-18(28)7-3)9-31-17(27)6-2/h12-14H,5-11H2,1-4H3,(H,21,29)(H,22,30)(H,23,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyQSMKBZPCZXSPDB-IHRRRGAJSA-N
MW491.56 g/mol
LogP-0.41
Rot. Bonds16

About 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 95565993) has the molecular formula C20H33N3O9S and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
PubChem CID95565993
Molecular FormulaC20H33N3O9S
Molecular Weight491.56 g/mol
Exact Mass491.19
IUPAC Name2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
SMILESCCC(=O)N[C@@H](CSC[C@H](COC(=O)CC)OC(=O)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C20H33N3O9S/c1-5-15(24)23-14(20(30)22-12(4)19(29)21-8-16(25)26)11-33-10-13(32-18(28)7-3)9-31-17(27)6-2/h12-14H,5-11H2,1-4H3,(H,21,29)(H,22,30)(H,23,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyQSMKBZPCZXSPDB-IHRRRGAJSA-N
XLogP-0.41
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid (CID 95565993) is 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid is CCC(=O)N[C@@H](CSC[C@H](COC(=O)CC)OC(=O)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is QSMKBZPCZXSPDB-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H33N3O9S/c1-5-15(24)23-14(20(30)22-12(4)19(29)21-8-16(25)26)11-33-10-13(32-18(28)7-3)9-31-17(27)6-2/h12-14H,5-11H2,1-4H3,(H,21,29)(H,22,30)(H,23,24)(H,25,26)/t12-,13-,14-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 491.56 g/mol, XLogP of -0.41, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 95565993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).