benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate

C25H29N3O9S — CID 86715354

IUPACbenzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate
SMILESCOC[C@H](NC(=O)[C@H](COC)N(Cc1oc(=O)oc1C)C(=O)c1cnc(C)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O9S/c1-15-20(37-25(32)36-15)11-28(23(30)21-10-26-16(2)38-21)19(14-34-4)22(29)27-18(13-33-3)24(31)35-12-17-8-6-5-7-9-17/h5-10,18-19H,11-14H2,1-4H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyHKQBCFFUPONHCV-OALUTQOASA-N
MW547.59 g/mol
LogP1.84
Rot. Bonds13

About benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate

benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate (PubChem CID 86715354) has the molecular formula C25H29N3O9S and a molecular weight of 547.59 g/mol. Its IUPAC name is benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate
PubChem CID86715354
Molecular FormulaC25H29N3O9S
Molecular Weight547.59 g/mol
Exact Mass547.16
IUPAC Namebenzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate
SMILESCOC[C@H](NC(=O)[C@H](COC)N(Cc1oc(=O)oc1C)C(=O)c1cnc(C)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O9S/c1-15-20(37-25(32)36-15)11-28(23(30)21-10-26-16(2)38-21)19(14-34-4)22(29)27-18(13-33-3)24(31)35-12-17-8-6-5-7-9-17/h5-10,18-19H,11-14H2,1-4H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyHKQBCFFUPONHCV-OALUTQOASA-N
XLogP1.84
TPSA150.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate (CID 86715354) is benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate is COC[C@H](NC(=O)[C@H](COC)N(Cc1oc(=O)oc1C)C(=O)c1cnc(C)s1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate?
The InChIKey is HKQBCFFUPONHCV-OALUTQOASA-N. The full InChI is InChI=1S/C25H29N3O9S/c1-15-20(37-25(32)36-15)11-28(23(30)21-10-26-16(2)38-21)19(14-34-4)22(29)27-18(13-33-3)24(31)35-12-17-8-6-5-7-9-17/h5-10,18-19H,11-14H2,1-4H3,(H,27,29)/t18-,19-/m0/s1.
What are the key properties of benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate?
benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 547.59 g/mol, XLogP of 1.84, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 86715354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).