[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid

C17H23BN4O7 — CID 134815185

IUPAC[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid
SMILESCCN1CCN(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
InChIInChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m0/s1
InChIKeyINXKLMQPFNYGIK-ZDUSSCGKSA-N
MW406.20 g/mol
LogP-2.17
Rot. Bonds7

About [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid

[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid (PubChem CID 134815185) has the molecular formula C17H23BN4O7 and a molecular weight of 406.20 g/mol. Its IUPAC name is [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid
PubChem CID134815185
Molecular FormulaC17H23BN4O7
Molecular Weight406.20 g/mol
Exact Mass406.17
IUPAC Name[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid
SMILESCCN1CCN(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
InChIInChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m0/s1
InChIKeyINXKLMQPFNYGIK-ZDUSSCGKSA-N
XLogP-2.17
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid?
The IUPAC name of [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid (CID 134815185) is [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid.
What is the SMILES notation for [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid?
The canonical SMILES for [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid is CCN1CCN(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O.
What is the InChIKey of [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid?
The InChIKey is INXKLMQPFNYGIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m0/s1.
What are the key properties of [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid?
[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid has a molecular weight of 406.20 g/mol, XLogP of -2.17, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid is sourced from PubChem (CID 134815185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).