(2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate

C19H26N3O5+ — CID 25203167

IUPAC(2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate
SMILES[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H]([NH3+])C(=O)[O-])cc2)co1
InChIInChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/p+1/t17-/m0/s1
InChIKeyNYIWEBCNBZGUSO-KRWDZBQOSA-O
MW376.43 g/mol
LogP-1.60
Rot. Bonds11

About (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate

(2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate (PubChem CID 25203167) has the molecular formula C19H26N3O5+ and a molecular weight of 376.43 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate
PubChem CID25203167
Molecular FormulaC19H26N3O5+
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name(2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate
SMILES[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H]([NH3+])C(=O)[O-])cc2)co1
InChIInChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/p+1/t17-/m0/s1
InChIKeyNYIWEBCNBZGUSO-KRWDZBQOSA-O
XLogP-1.60
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate (CID 25203167) is (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate is [NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H]([NH3+])C(=O)[O-])cc2)co1.
What is the InChIKey of (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate?
The InChIKey is NYIWEBCNBZGUSO-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate?
(2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate has a molecular weight of 376.43 g/mol, XLogP of -1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 25203167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).