(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid

C22H20N2O10Se2 — CID 127041898

IUPAC(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C22H20N2O10Se2/c25-17(26)9-13(21(31)32)23-19(29)11-5-1-3-7-15(11)35-36-16-8-4-2-6-12(16)20(30)24-14(22(33)34)10-18(27)28/h1-8,13-14H,9-10H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)(H,33,34)/t13-,14-/m0/s1
InChIKeyIRGZEKLAKMLKOQ-KBPBESRZSA-N
MW630.33 g/mol
LogP-1.72
Rot. Bonds13

About (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid

(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid (PubChem CID 127041898) has the molecular formula C22H20N2O10Se2 and a molecular weight of 630.33 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid
PubChem CID127041898
Molecular FormulaC22H20N2O10Se2
Molecular Weight630.33 g/mol
Exact Mass631.94
IUPAC Name(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C22H20N2O10Se2/c25-17(26)9-13(21(31)32)23-19(29)11-5-1-3-7-15(11)35-36-16-8-4-2-6-12(16)20(30)24-14(22(33)34)10-18(27)28/h1-8,13-14H,9-10H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)(H,33,34)/t13-,14-/m0/s1
InChIKeyIRGZEKLAKMLKOQ-KBPBESRZSA-N
XLogP-1.72
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.33
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Benzoylaspartic acid
CID 95664
(-)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268226
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
Benzoyl-L-phenylalanine
CID 97370
N-benzoyl-D-alanine
CID 91514
3-Methyl-2-[(4-methylphenyl)formamido]butanoic acid
CID 2941839
N-benzoyl-L-alanine
CID 709778
3-Methyl-2-(phenylformamido)butanoic acid
CID 226682
N-Benzoyl-DL-phenylalanine
CID 273362
3-Methyl-2-(phenylformamido)pentanoic acid
CID 433619
(+)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268229
2-Phenyl-2-(phenylformamido)acetic acid
CID 4422109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid (CID 127041898) is (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid?
The InChIKey is IRGZEKLAKMLKOQ-KBPBESRZSA-N. The full InChI is InChI=1S/C22H20N2O10Se2/c25-17(26)9-13(21(31)32)23-19(29)11-5-1-3-7-15(11)35-36-16-8-4-2-6-12(16)20(30)24-14(22(33)34)10-18(27)28/h1-8,13-14H,9-10H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)(H,33,34)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid?
(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid has a molecular weight of 630.33 g/mol, XLogP of -1.72, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 127041898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).