[(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate

C27H34N2O6 — CID 25243819

IUPAC[(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-17(2)14-22(23(30)16-34-26(32)24-18(3)10-9-11-19(24)4)29-25(31)20(5)28-27(33)35-15-21-12-7-6-8-13-21/h6-13,17,20,22H,14-16H2,1-5H3,(H,28,33)(H,29,31)/t20-,22-/m0/s1
InChIKeyOOYMOUZOMOQHKY-UNMCSNQZSA-N
MW482.58 g/mol
LogP3.88
Rot. Bonds11

About [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate

[(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate (PubChem CID 25243819) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate
PubChem CID25243819
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name[(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-17(2)14-22(23(30)16-34-26(32)24-18(3)10-9-11-19(24)4)29-25(31)20(5)28-27(33)35-15-21-12-7-6-8-13-21/h6-13,17,20,22H,14-16H2,1-5H3,(H,28,33)(H,29,31)/t20-,22-/m0/s1
InChIKeyOOYMOUZOMOQHKY-UNMCSNQZSA-N
XLogP3.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
The IUPAC name of [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate (CID 25243819) is [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
The canonical SMILES for [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
The InChIKey is OOYMOUZOMOQHKY-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-17(2)14-22(23(30)16-34-26(32)24-18(3)10-9-11-19(24)4)29-25(31)20(5)28-27(33)35-15-21-12-7-6-8-13-21/h6-13,17,20,22H,14-16H2,1-5H3,(H,28,33)(H,29,31)/t20-,22-/m0/s1.
What are the key properties of [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate?
[(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate has a molecular weight of 482.58 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methyl-2-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 25243819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).