(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid

C18H24N2O7 — CID 161200338

IUPAC(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
SMILESCOc1ccc2c(CC(=O)O)cc(=O)oc2c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H10O5.C6H14N2O2/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8;7-4-2-1-3-5(8)6(9)10/h2-3,5-6H,4H2,1H3,(H,13,14);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUUWUORFGKAYZFJ-ZSCHJXSPSA-N
MW380.40 g/mol
LogP0.96
Rot. Bonds8

About (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid

(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid (PubChem CID 161200338) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
PubChem CID161200338
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
SMILESCOc1ccc2c(CC(=O)O)cc(=O)oc2c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H10O5.C6H14N2O2/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8;7-4-2-1-3-5(8)6(9)10/h2-3,5-6H,4H2,1H3,(H,13,14);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUUWUORFGKAYZFJ-ZSCHJXSPSA-N
XLogP0.96
TPSA166.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
CID 57363666
2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
CID 90350628
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid (CID 161200338) is (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid is COc1ccc2c(CC(=O)O)cc(=O)oc2c1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid?
The InChIKey is UUWUORFGKAYZFJ-ZSCHJXSPSA-N. The full InChI is InChI=1S/C12H10O5.C6H14N2O2/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8;7-4-2-1-3-5(8)6(9)10/h2-3,5-6H,4H2,1H3,(H,13,14);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid?
(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid has a molecular weight of 380.40 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid is sourced from PubChem (CID 161200338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).