4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid

C28H46INO11 — CID 165073964

IUPAC4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)OCCCC(=O)O.CC(C)[C@H](N)C(=O)OCCCC(=O)O.CO.[2H]I
InChIInChI=1S/C18H24O6.C9H17NO4.CH4O.HI/c1-13(2)15(18(22)23-10-6-9-16(19)20)11-17(21)24-12-14-7-4-3-5-8-14;1-6(2)8(10)9(13)14-5-3-4-7(11)12;1-2;/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,20);6,8H,3-5,10H2,1-2H3,(H,11,12);2H,1H3;1H/t15-;8-;;/m00../s1/i/hD
InChIKeyTZOVHNGZOHKTDL-SBXDPERMSA-N
MW700.58 g/mol
LogP3.40
Rot. Bonds16

About 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid

4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid (PubChem CID 165073964) has the molecular formula C28H46INO11 and a molecular weight of 700.58 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid
PubChem CID165073964
Molecular FormulaC28H46INO11
Molecular Weight700.58 g/mol
Exact Mass700.22
IUPAC Name4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)OCCCC(=O)O.CC(C)[C@H](N)C(=O)OCCCC(=O)O.CO.[2H]I
InChIInChI=1S/C18H24O6.C9H17NO4.CH4O.HI/c1-13(2)15(18(22)23-10-6-9-16(19)20)11-17(21)24-12-14-7-4-3-5-8-14;1-6(2)8(10)9(13)14-5-3-4-7(11)12;1-2;/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,20);6,8H,3-5,10H2,1-2H3,(H,11,12);2H,1H3;1H/t15-;8-;;/m00../s1/i/hD
InChIKeyTZOVHNGZOHKTDL-SBXDPERMSA-N
XLogP3.40
TPSA199.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.58
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid?
The IUPAC name of 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid (CID 165073964) is 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid is CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)OCCCC(=O)O.CC(C)[C@H](N)C(=O)OCCCC(=O)O.CO.[2H]I.
What is the InChIKey of 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid?
The InChIKey is TZOVHNGZOHKTDL-SBXDPERMSA-N. The full InChI is InChI=1S/C18H24O6.C9H17NO4.CH4O.HI/c1-13(2)15(18(22)23-10-6-9-16(19)20)11-17(21)24-12-14-7-4-3-5-8-14;1-6(2)8(10)9(13)14-5-3-4-7(11)12;1-2;/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,20);6,8H,3-5,10H2,1-2H3,(H,11,12);2H,1H3;1H/t15-;8-;;/m00../s1/i/hD.
What are the key properties of 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid?
4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid has a molecular weight of 700.58 g/mol, XLogP of 3.40, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid is sourced from PubChem (CID 165073964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).