2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid

C26H28N4O12S2 — CID 171460419

IUPAC2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid
SMILESNC(CNC(=O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1)C(=O)O
InChIInChI=1S/C26H28N4O12S2/c27-19(25(32)33)14-28-23(31)16-4-6-21-20(12-16)29-24(41-21)18-11-15-3-5-17(13-22(15)42-26(18)34)30(7-1-9-43(35,36)37)8-2-10-44(38,39)40/h3-6,11-13,19H,1-2,7-10,14,27H2,(H,28,31)(H,32,33)(H,35,36,37)(H,38,39,40)
InChIKeySMCVZZNBGMBTPO-UHFFFAOYSA-N
MW652.66 g/mol
LogP1.11
Rot. Bonds14

About 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid

2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid (PubChem CID 171460419) has the molecular formula C26H28N4O12S2 and a molecular weight of 652.66 g/mol. Its IUPAC name is 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid
PubChem CID171460419
Molecular FormulaC26H28N4O12S2
Molecular Weight652.66 g/mol
Exact Mass652.11
IUPAC Name2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid
SMILESNC(CNC(=O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1)C(=O)O
InChIInChI=1S/C26H28N4O12S2/c27-19(25(32)33)14-28-23(31)16-4-6-21-20(12-16)29-24(41-21)18-11-15-3-5-17(13-22(15)42-26(18)34)30(7-1-9-43(35,36)37)8-2-10-44(38,39)40/h3-6,11-13,19H,1-2,7-10,14,27H2,(H,28,31)(H,32,33)(H,35,36,37)(H,38,39,40)
InChIKeySMCVZZNBGMBTPO-UHFFFAOYSA-N
XLogP1.11
TPSA260.64 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid (CID 171460419) is 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid is NC(CNC(=O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid?
The InChIKey is SMCVZZNBGMBTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O12S2/c27-19(25(32)33)14-28-23(31)16-4-6-21-20(12-16)29-24(41-21)18-11-15-3-5-17(13-22(15)42-26(18)34)30(7-1-9-43(35,36)37)8-2-10-44(38,39)40/h3-6,11-13,19H,1-2,7-10,14,27H2,(H,28,31)(H,32,33)(H,35,36,37)(H,38,39,40).
What are the key properties of 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid?
2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid has a molecular weight of 652.66 g/mol, XLogP of 1.11, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 171460419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).