methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C22H35N3O4 — CID 24778176

IUPACmethyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H35N3O4/c1-14(2)12-18(25(5)21(27)19(23)15(3)4)20(26)24-17(22(28)29-6)13-16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13,23H2,1-6H3,(H,24,26)/t17-,18+,19-/m0/s1
InChIKeySGFPURYWWSZDMC-OTWHNJEPSA-N
MW405.54 g/mol
LogP1.74
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 24778176) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID24778176
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H35N3O4/c1-14(2)12-18(25(5)21(27)19(23)15(3)4)20(26)24-17(22(28)29-6)13-16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13,23H2,1-6H3,(H,24,26)/t17-,18+,19-/m0/s1
InChIKeySGFPURYWWSZDMC-OTWHNJEPSA-N
XLogP1.74
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 24778176) is methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is SGFPURYWWSZDMC-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-14(2)12-18(25(5)21(27)19(23)15(3)4)20(26)24-17(22(28)29-6)13-16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13,23H2,1-6H3,(H,24,26)/t17-,18+,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 405.54 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24778176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).