[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

C22H29BN2O5 — CID 24800537

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)B(O)O
InChIInChI=1S/C22H29BN2O5/c1-14(2)13-19(23(29)30)24-22(28)20(15(3)26)25-21(27)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15,19-20,26,29-30H,13H2,1-3H3,(H,24,28)(H,25,27)/t15-,19+,20+/m1/s1
InChIKeyONNBBCPVOWAGSI-XPGWFJOJSA-N
MW412.30 g/mol
LogP1.38
Rot. Bonds9

About [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 24800537) has the molecular formula C22H29BN2O5 and a molecular weight of 412.30 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID24800537
Molecular FormulaC22H29BN2O5
Molecular Weight412.30 g/mol
Exact Mass412.22
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)B(O)O
InChIInChI=1S/C22H29BN2O5/c1-14(2)13-19(23(29)30)24-22(28)20(15(3)26)25-21(27)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15,19-20,26,29-30H,13H2,1-3H3,(H,24,28)(H,25,27)/t15-,19+,20+/m1/s1
InChIKeyONNBBCPVOWAGSI-XPGWFJOJSA-N
XLogP1.38
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

Chir-090
CID 11546620
N-((1S,2R)-2-Hydroxy-1-((hydroxyamino)carbonyl)propyl)-4-(4-phenyl-1,3-butadiyn-1-yl)benzamide
CID 11164341
Unc3866
CID 101043861
Bz(4-tBu)-Phe-Ala-Leu-Lys(Et2)-Ser-OH
CID 102602634
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800540
[(1R)-1-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44284027
((R)-1-((S)-2-Benzamido-3-phenylpropanamido)-3-methylbutyl)boronic acid
CID 44583044
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59697940
H-mCpa-ser-Gly-Phe-Leu-Thr-OH
CID 44439901
H-Cdp-ser-Gly-Phe-Leu-Thr-OH
CID 44439905
4'-Bromo-N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]biphenyl-4-Carboxamide
CID 59697583
N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]-4-(Phenylethynyl)benzamide
CID 59697614

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (CID 24800537) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ONNBBCPVOWAGSI-XPGWFJOJSA-N. The full InChI is InChI=1S/C22H29BN2O5/c1-14(2)13-19(23(29)30)24-22(28)20(15(3)26)25-21(27)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15,19-20,26,29-30H,13H2,1-3H3,(H,24,28)(H,25,27)/t15-,19+,20+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 412.30 g/mol, XLogP of 1.38, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 24800537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).