2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid

C19H19N2O6PS — CID 59202677

IUPAC2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(P(CS)c2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C19H19N2O6PS/c22-16(23)9-20-18(26)12-1-5-14(6-2-12)28(11-29)15-7-3-13(4-8-15)19(27)21-10-17(24)25/h1-8,29H,9-11H2,(H,20,26)(H,21,27)(H,22,23)(H,24,25)
InChIKeyZVBMNACXXCJFNB-UHFFFAOYSA-N
MW434.41 g/mol
LogP0.64
Rot. Bonds9

About 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid

2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid (PubChem CID 59202677) has the molecular formula C19H19N2O6PS and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid
PubChem CID59202677
Molecular FormulaC19H19N2O6PS
Molecular Weight434.41 g/mol
Exact Mass434.07
IUPAC Name2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(P(CS)c2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C19H19N2O6PS/c22-16(23)9-20-18(26)12-1-5-14(6-2-12)28(11-29)15-7-3-13(4-8-15)19(27)21-10-17(24)25/h1-8,29H,9-11H2,(H,20,26)(H,21,27)(H,22,23)(H,24,25)
InChIKeyZVBMNACXXCJFNB-UHFFFAOYSA-N
XLogP0.64
TPSA132.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-benzamidoacetic acid;hydrofluoride
CID 174760685
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]acetic acid
CID 3478136
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-[[4-(cyclopropylmethoxy)benzoyl]amino]acetic acid
CID 66812671
2-[[4-(difluoromethylsulfonylamino)benzoyl]amino]acetic acid
CID 28550291
2-[[4-(4-chlorophenoxy)benzoyl]amino]acetic acid
CID 66812377
2-[(4-cyclohexylbenzoyl)amino]acetic acid
CID 82485147
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
2-[[2-[(4-propan-2-ylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387473
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387687

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid (CID 59202677) is 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(P(CS)c2ccc(C(=O)NCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid?
The InChIKey is ZVBMNACXXCJFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O6PS/c22-16(23)9-20-18(26)12-1-5-14(6-2-12)28(11-29)15-7-3-13(4-8-15)19(27)21-10-17(24)25/h1-8,29H,9-11H2,(H,20,26)(H,21,27)(H,22,23)(H,24,25).
What are the key properties of 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid?
2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid has a molecular weight of 434.41 g/mol, XLogP of 0.64, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 59202677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).