N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid

C12H25BN4O4S — CID 22089253

IUPACN-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid
SMILESCCNC(=O)C(CC)NC(=O)C(CNB(C)O)NC(=O)CS
InChIInChI=1S/C12H25BN4O4S/c1-4-8(11(19)14-5-2)17-12(20)9(6-15-13(3)21)16-10(18)7-22/h8-9,15,21-22H,4-7H2,1-3H3,(H,14,19)(H,16,18)(H,17,20)
InChIKeyUYZVLOMXIVODFW-UHFFFAOYSA-N
MW332.24 g/mol
LogP-1.87
Rot. Bonds10

About N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid

N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid (PubChem CID 22089253) has the molecular formula C12H25BN4O4S and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid
PubChem CID22089253
Molecular FormulaC12H25BN4O4S
Molecular Weight332.24 g/mol
Exact Mass332.17
IUPAC NameN-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid
SMILESCCNC(=O)C(CC)NC(=O)C(CNB(C)O)NC(=O)CS
InChIInChI=1S/C12H25BN4O4S/c1-4-8(11(19)14-5-2)17-12(20)9(6-15-13(3)21)16-10(18)7-22/h8-9,15,21-22H,4-7H2,1-3H3,(H,14,19)(H,16,18)(H,17,20)
InChIKeyUYZVLOMXIVODFW-UHFFFAOYSA-N
XLogP-1.87
TPSA119.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.24
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid with MolForge

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Related Compounds

N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
CID 58185120
N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
CID 54464504
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-ethylbutanamide;hydrochloride
CID 158763215
2-amino-N-[1-(ethylamino)-1-oxobutan-2-yl]-4-methylpentanamide
CID 85264464
(2R)-N-ethyl-2-(ethylamino)-3-sulfanylpropanamide;hydrochloride
CID 88724401
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide
CID 46882769
ethane;N-ethyl-2-methylbutanamide
CID 145471862
2-[(2-aminoacetyl)amino]-N-[2-oxo-2-(2-sulfanylethylamino)ethyl]butanamide
CID 123492581
N-ethyl-4,5-bis[(2-sulfanylacetyl)amino]pentanamide
CID 134204313
(2S)-2-[[(2S)-2-[[(2R)-2-aminohexyl]amino]propanoyl]amino]-N-ethylbutanamide
CID 87506133
6-amino-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide
CID 118327264
(2S)-2-[[2-(N-benzylanilino)acetyl]amino]-N-ethylbutanamide
CID 155963661

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid?
The IUPAC name of N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid (CID 22089253) is N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid?
The canonical SMILES for N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid is CCNC(=O)C(CC)NC(=O)C(CNB(C)O)NC(=O)CS.
What is the InChIKey of N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid?
The InChIKey is UYZVLOMXIVODFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BN4O4S/c1-4-8(11(19)14-5-2)17-12(20)9(6-15-13(3)21)16-10(18)7-22/h8-9,15,21-22H,4-7H2,1-3H3,(H,14,19)(H,16,18)(H,17,20).
What are the key properties of N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid?
N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid has a molecular weight of 332.24 g/mol, XLogP of -1.87, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid is sourced from PubChem (CID 22089253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).