2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid

C21H25ClN2O8 — CID 118174786

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccc3)c(Cl)cc21
InChIInChI=1S/C17H14ClNO5.C4H11NO3/c18-12-8-13-15(24-17(22)19(13)7-6-16(20)21)9-14(12)23-10-11-4-2-1-3-5-11;5-4(1-6,2-7)3-8/h1-5,8-9H,6-7,10H2,(H,20,21);6-8H,1-3,5H2
InChIKeyLGLIIHKXNMOZID-UHFFFAOYSA-N
MW468.89 g/mol
LogP0.96
Rot. Bonds9

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174786) has the molecular formula C21H25ClN2O8 and a molecular weight of 468.89 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174786
Molecular FormulaC21H25ClN2O8
Molecular Weight468.89 g/mol
Exact Mass468.13
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccc3)c(Cl)cc21
InChIInChI=1S/C17H14ClNO5.C4H11NO3/c18-12-8-13-15(24-17(22)19(13)7-6-16(20)21)9-14(12)23-10-11-4-2-1-3-5-11;5-4(1-6,2-7)3-8/h1-5,8-9H,6-7,10H2,(H,20,21);6-8H,1-3,5H2
InChIKeyLGLIIHKXNMOZID-UHFFFAOYSA-N
XLogP0.96
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid (CID 118174786) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid is NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccc3)c(Cl)cc21.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is LGLIIHKXNMOZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5.C4H11NO3/c18-12-8-13-15(24-17(22)19(13)7-6-16(20)21)9-14(12)23-10-11-4-2-1-3-5-11;5-4(1-6,2-7)3-8/h1-5,8-9H,6-7,10H2,(H,20,21);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 468.89 g/mol, XLogP of 0.96, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-(5-chloro-2-oxo-6-phenylmethoxy-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).