(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid

C20H38N4O9 — CID 134198402

IUPAC(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
SMILESCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C20H38N4O9/c1-16(25)22-6-8-30-10-12-33-15-19(27)24-7-9-31-11-13-32-14-18(26)23-5-3-2-4-17(21)20(28)29/h17H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyBGGGSQFBLZZXGB-KRWDZBQOSA-N
MW478.54 g/mol
LogP-2.00
Rot. Bonds22

About (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid

(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid (PubChem CID 134198402) has the molecular formula C20H38N4O9 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
PubChem CID134198402
Molecular FormulaC20H38N4O9
Molecular Weight478.54 g/mol
Exact Mass478.26
IUPAC Name(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
SMILESCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C20H38N4O9/c1-16(25)22-6-8-30-10-12-33-15-19(27)24-7-9-31-11-13-32-14-18(26)23-5-3-2-4-17(21)20(28)29/h17H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyBGGGSQFBLZZXGB-KRWDZBQOSA-N
XLogP-2.00
TPSA187.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-hydrazinyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 142518789
(2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid
CID 157312917
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130250263
N-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxo-6-phosphanylhexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 144843670
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-ethyl-5-oxopentanoic acid
CID 162244742
2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 137436451
2-amino-6-[2-[2-[2-[2-[2-[2-[[8-methyl-6-(methylamino)-7-oxoundecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid
CID 123578734
18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145058888
16-[2-[2-[2-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 88854721
(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
CID 160531177
2-(methylamino)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 175629814

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid?
The IUPAC name of (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid (CID 134198402) is (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid.
What is the SMILES notation for (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid?
The canonical SMILES for (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid is CC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid?
The InChIKey is BGGGSQFBLZZXGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H38N4O9/c1-16(25)22-6-8-30-10-12-33-15-19(27)24-7-9-31-11-13-32-14-18(26)23-5-3-2-4-17(21)20(28)29/h17H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid?
(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid has a molecular weight of 478.54 g/mol, XLogP of -2.00, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid is sourced from PubChem (CID 134198402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).