(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H23BN6O8S — CID 147367516

IUPAC(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESB1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)[C@@H](C3=CSC(=N3)N)NC(=O)N4CCN(C(=O)C4=O)CC)O
InChIInChI=1S/C21H23BN6O8S/c1-2-27-6-7-28(18(31)17(27)30)21(34)26-14(12-9-37-20(23)24-12)16(29)25-13-8-10-4-3-5-11(19(32)33)15(10)36-22(13)35/h3-5,9,13-14,35H,2,6-8H2,1H3,(H2,23,24)(H,25,29)(H,26,34)(H,32,33)/t13-,14+/m0/s1
InChIKeyDILRTTMELYEDNT-UONOGXRCSA-N
MW530.30 g/mol
LogP—
Rot. Bonds6

About (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147367516) has the molecular formula C21H23BN6O8S and a molecular weight of 530.30 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID147367516
Molecular FormulaC21H23BN6O8S
Molecular Weight530.30 g/mol
Exact Mass530.14
IUPAC Name(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESB1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)[C@@H](C3=CSC(=N3)N)NC(=O)N4CCN(C(=O)C4=O)CC)O
InChIInChI=1S/C21H23BN6O8S/c1-2-27-6-7-28(18(31)17(27)30)21(34)26-14(12-9-37-20(23)24-12)16(29)25-13-8-10-4-3-5-11(19(32)33)15(10)36-22(13)35/h3-5,9,13-14,35H,2,6-8H2,1H3,(H2,23,24)(H,25,29)(H,26,34)(H,32,33)/t13-,14+/m0/s1
InChIKeyDILRTTMELYEDNT-UONOGXRCSA-N
XLogP—
TPSA233.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity945

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147367516) is (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)[C@@H](C3=CSC(=N3)N)NC(=O)N4CCN(C(=O)C4=O)CC)O.
What is the InChIKey of (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DILRTTMELYEDNT-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23BN6O8S/c1-2-27-6-7-28(18(31)17(27)30)21(34)26-14(12-9-37-20(23)24-12)16(29)25-13-8-10-4-3-5-11(19(32)33)15(10)36-22(13)35/h3-5,9,13-14,35H,2,6-8H2,1H3,(H2,23,24)(H,25,29)(H,26,34)(H,32,33)/t13-,14+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 530.30 g/mol, XLogP of not available, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147367516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).