[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

C15H30BN3O5 — CID 142234996

IUPAC[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)B(O)O
InChIInChI=1S/C15H30BN3O5/c1-9(2)6-12(18-11(5)20)15(22)17-8-14(21)19-13(16(23)24)7-10(3)4/h9-10,12-13,23-24H,6-8H2,1-5H3,(H,17,22)(H,18,20)(H,19,21)
InChIKeyZRTUSKFNJROFEN-UHFFFAOYSA-N
MW343.23 g/mol
LogP-0.80
Rot. Bonds10

About [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 142234996) has the molecular formula C15H30BN3O5 and a molecular weight of 343.23 g/mol. Its IUPAC name is [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID142234996
Molecular FormulaC15H30BN3O5
Molecular Weight343.23 g/mol
Exact Mass343.23
IUPAC Name[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)B(O)O
InChIInChI=1S/C15H30BN3O5/c1-9(2)6-12(18-11(5)20)15(22)17-8-14(21)19-13(16(23)24)7-10(3)4/h9-10,12-13,23-24H,6-8H2,1-5H3,(H,17,22)(H,18,20)(H,19,21)
InChIKeyZRTUSKFNJROFEN-UHFFFAOYSA-N
XLogP-0.80
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
CID 177380481
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
CID 53362658
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
[(1R)-1-[[2-[(6-bromo-2,3-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402563
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid
CID 71454254
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
[(1R)-1-[[2-[[(2Z,4Z)-3,6-dichloro-2-methylhepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 174152111

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 142234996) is [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)B(O)O.
What is the InChIKey of [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ZRTUSKFNJROFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BN3O5/c1-9(2)6-12(18-11(5)20)15(22)17-8-14(21)19-13(16(23)24)7-10(3)4/h9-10,12-13,23-24H,6-8H2,1-5H3,(H,17,22)(H,18,20)(H,19,21).
What are the key properties of [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 343.23 g/mol, XLogP of -0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 142234996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).