(2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid

C21H31N3O6 — CID 139589448

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CCO)NC(=O)c1ccccc1
InChIInChI=1S/C21H31N3O6/c1-13(2)12-17(21(29)30)24(4)20(28)14(3)22-19(27)16(10-11-25)23-18(26)15-8-6-5-7-9-15/h5-9,13-14,16-17,25H,10-12H2,1-4H3,(H,22,27)(H,23,26)(H,29,30)/t14-,16+,17+/m1/s1
InChIKeyDFBHYMPZDWKEGR-PVAVHDDUSA-N
MW421.49 g/mol
LogP0.63
Rot. Bonds11

About (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid (PubChem CID 139589448) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid
PubChem CID139589448
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CCO)NC(=O)c1ccccc1
InChIInChI=1S/C21H31N3O6/c1-13(2)12-17(21(29)30)24(4)20(28)14(3)22-19(27)16(10-11-25)23-18(26)15-8-6-5-7-9-15/h5-9,13-14,16-17,25H,10-12H2,1-4H3,(H,22,27)(H,23,26)(H,29,30)/t14-,16+,17+/m1/s1
InChIKeyDFBHYMPZDWKEGR-PVAVHDDUSA-N
XLogP0.63
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid (CID 139589448) is (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CCO)NC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?
The InChIKey is DFBHYMPZDWKEGR-PVAVHDDUSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13(2)12-17(21(29)30)24(4)20(28)14(3)22-19(27)16(10-11-25)23-18(26)15-8-6-5-7-9-15/h5-9,13-14,16-17,25H,10-12H2,1-4H3,(H,22,27)(H,23,26)(H,29,30)/t14-,16+,17+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid has a molecular weight of 421.49 g/mol, XLogP of 0.63, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-benzamido-4-hydroxybutanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 139589448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).