(2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C19H35N3O9 — CID 137418901

IUPAC(2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](C)C(=O)O
InChIInChI=1S/C19H35N3O9/c1-15(19(26)27)3-4-16(23)21-5-7-28-10-12-31-14-18(25)22-6-8-29-9-11-30-13-17(24)20-2/h15H,3-14H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyQHGGMKJUSQAHDF-HNNXBMFYSA-N
MW449.50 g/mol
LogP-1.47
Rot. Bonds20

About (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 137418901) has the molecular formula C19H35N3O9 and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID137418901
Molecular FormulaC19H35N3O9
Molecular Weight449.50 g/mol
Exact Mass449.24
IUPAC Name(2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](C)C(=O)O
InChIInChI=1S/C19H35N3O9/c1-15(19(26)27)3-4-16(23)21-5-7-28-10-12-31-14-18(25)22-6-8-29-9-11-30-13-17(24)20-2/h15H,3-14H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyQHGGMKJUSQAHDF-HNNXBMFYSA-N
XLogP-1.47
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130331562
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
2-acetamido-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 142363831
(2R)-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 162133967
N-methyl-2-[2-[2-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 89101434
2-[2-[2-[[2-(2-ethoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-methylacetamide
CID 139325518
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
2-(hydroxymethylamino)-5-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 123369218
20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
(2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 171545693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 137418901) is (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is QHGGMKJUSQAHDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H35N3O9/c1-15(19(26)27)3-4-16(23)21-5-7-28-10-12-31-14-18(25)22-6-8-29-9-11-30-13-17(24)20-2/h15H,3-14H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
(2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 449.50 g/mol, XLogP of -1.47, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 137418901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).