(2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid

C18H26N4O4 — CID 91014511

IUPAC(2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNCC(O)C(O)Cc1cnc2ccccc2n1)C(=O)O
InChIInChI=1S/C18H26N4O4/c19-13(18(25)26)5-3-4-8-20-11-17(24)16(23)9-12-10-21-14-6-1-2-7-15(14)22-12/h1-2,6-7,10,13,16-17,20,23-24H,3-5,8-9,11,19H2,(H,25,26)/t13-,16?,17?/m0/s1
InChIKeyXVNHBPYQSRFDEP-IGEOTXOUSA-N
MW362.43 g/mol
LogP0.07
Rot. Bonds11

About (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid

(2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid (PubChem CID 91014511) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid
PubChem CID91014511
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNCC(O)C(O)Cc1cnc2ccccc2n1)C(=O)O
InChIInChI=1S/C18H26N4O4/c19-13(18(25)26)5-3-4-8-20-11-17(24)16(23)9-12-10-21-14-6-1-2-7-15(14)22-12/h1-2,6-7,10,13,16-17,20,23-24H,3-5,8-9,11,19H2,(H,25,26)/t13-,16?,17?/m0/s1
InChIKeyXVNHBPYQSRFDEP-IGEOTXOUSA-N
XLogP0.07
TPSA141.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid (CID 91014511) is (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid is N[C@@H](CCCCNCC(O)C(O)Cc1cnc2ccccc2n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid?
The InChIKey is XVNHBPYQSRFDEP-IGEOTXOUSA-N. The full InChI is InChI=1S/C18H26N4O4/c19-13(18(25)26)5-3-4-8-20-11-17(24)16(23)9-12-10-21-14-6-1-2-7-15(14)22-12/h1-2,6-7,10,13,16-17,20,23-24H,3-5,8-9,11,19H2,(H,25,26)/t13-,16?,17?/m0/s1.
What are the key properties of (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid?
(2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid has a molecular weight of 362.43 g/mol, XLogP of 0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid is sourced from PubChem (CID 91014511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).