[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

C17H29BN4O4S — CID 74765801

IUPAC[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccn1)B(O)O
InChIInChI=1S/C17H29BN4O4S/c1-27-11-8-15(18(25)26)22-17(24)14(7-2-4-9-19)21-16(23)12-13-6-3-5-10-20-13/h3,5-6,10,14-15,25-26H,2,4,7-9,11-12,19H2,1H3,(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyLZBGSRDTFIMIED-GJZGRUSLSA-N
MW396.32 g/mol
LogP-0.51
Rot. Bonds13

About [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (PubChem CID 74765801) has the molecular formula C17H29BN4O4S and a molecular weight of 396.32 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
PubChem CID74765801
Molecular FormulaC17H29BN4O4S
Molecular Weight396.32 g/mol
Exact Mass396.20
IUPAC Name[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccn1)B(O)O
InChIInChI=1S/C17H29BN4O4S/c1-27-11-8-15(18(25)26)22-17(24)14(7-2-4-9-19)21-16(23)12-13-6-3-5-10-20-13/h3,5-6,10,14-15,25-26H,2,4,7-9,11-12,19H2,1H3,(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyLZBGSRDTFIMIED-GJZGRUSLSA-N
XLogP-0.51
TPSA137.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765791
[(1R)-1-[[(2S)-6-amino-2-[(2-phenanthren-9-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765746
[(1R)-1-[[(2S)-6-amino-2-[[2-(4-fluorophenyl)acetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765834
[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765812
[(1R)-1-[[(2S)-6-amino-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765752
6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 167151332
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-pyridin-2-ylacetamide
CID 79246224
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
CID 19027342
methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
CID 43623163
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18489682
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18750538

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (CID 74765801) is [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccn1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The InChIKey is LZBGSRDTFIMIED-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H29BN4O4S/c1-27-11-8-15(18(25)26)22-17(24)14(7-2-4-9-19)21-16(23)12-13-6-3-5-10-20-13/h3,5-6,10,14-15,25-26H,2,4,7-9,11-12,19H2,1H3,(H,21,23)(H,22,24)/t14-,15-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
[(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid has a molecular weight of 396.32 g/mol, XLogP of -0.51, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-6-amino-2-[(2-pyridin-2-ylacetyl)amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is sourced from PubChem (CID 74765801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).