acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid

C30H45N3O9 — CID 56668624

IUPACacetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid
SMILESCC(=O)O.O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C28H41N3O7.C2H4O2/c32-20-23-17-22(11-12-25(23)33)26(34)18-29-13-4-1-2-5-14-38-15-6-3-8-21-9-7-10-24(16-21)31-28(37)30-19-27(35)36;1-2(3)4/h7,9-12,16-17,26,29,32-34H,1-6,8,13-15,18-20H2,(H,35,36)(H2,30,31,37);1H3,(H,3,4)/t26-;/m0./s1
InChIKeyQYKFPSNZTVROOP-SNYZSRNZSA-N
MW591.70 g/mol
LogP3.40
Rot. Bonds19

About acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid

acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid (PubChem CID 56668624) has the molecular formula C30H45N3O9 and a molecular weight of 591.70 g/mol. Its IUPAC name is acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Nameacetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid
PubChem CID56668624
Molecular FormulaC30H45N3O9
Molecular Weight591.70 g/mol
Exact Mass591.32
IUPAC Nameacetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid
SMILESCC(=O)O.O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C28H41N3O7.C2H4O2/c32-20-23-17-22(11-12-25(23)33)26(34)18-29-13-4-1-2-5-14-38-15-6-3-8-21-9-7-10-24(16-21)31-28(37)30-19-27(35)36;1-2(3)4/h7,9-12,16-17,26,29,32-34H,1-6,8,13-15,18-20H2,(H,35,36)(H2,30,31,37);1H3,(H,3,4)/t26-;/m0./s1
InChIKeyQYKFPSNZTVROOP-SNYZSRNZSA-N
XLogP3.40
TPSA197.68 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 53.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?
The IUPAC name of acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid (CID 56668624) is acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid.
What is the SMILES notation for acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?
The canonical SMILES for acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid is CC(=O)O.O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?
The InChIKey is QYKFPSNZTVROOP-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H41N3O7.C2H4O2/c32-20-23-17-22(11-12-25(23)33)26(34)18-29-13-4-1-2-5-14-38-15-6-3-8-21-9-7-10-24(16-21)31-28(37)30-19-27(35)36;1-2(3)4/h7,9-12,16-17,26,29,32-34H,1-6,8,13-15,18-20H2,(H,35,36)(H2,30,31,37);1H3,(H,3,4)/t26-;/m0./s1.
What are the key properties of acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?
acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid has a molecular weight of 591.70 g/mol, XLogP of 3.40, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid is sourced from PubChem (CID 56668624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).