(2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

C21H41N3O7 — CID 173485744

IUPAC(2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCC(C)[C@@H](C=O)N(C)CCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C21H41N3O7/c1-17(2)19(16-25)24(3)9-11-30-13-15-31-14-12-29-10-7-20(26)23-8-5-4-6-18(22)21(27)28/h16-19H,4-15,22H2,1-3H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1
InChIKeyFPPAWRSHMCZXGZ-RBUKOAKNSA-N
MW447.57 g/mol
LogP0.28
Rot. Bonds21

About (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

(2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (PubChem CID 173485744) has the molecular formula C21H41N3O7 and a molecular weight of 447.57 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
PubChem CID173485744
Molecular FormulaC21H41N3O7
Molecular Weight447.57 g/mol
Exact Mass447.29
IUPAC Name(2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCC(C)[C@@H](C=O)N(C)CCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C21H41N3O7/c1-17(2)19(16-25)24(3)9-11-30-13-15-31-14-12-29-10-7-20(26)23-8-5-4-6-18(22)21(27)28/h16-19H,4-15,22H2,1-3H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1
InChIKeyFPPAWRSHMCZXGZ-RBUKOAKNSA-N
XLogP0.28
TPSA140.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
CID 178180120
2-amino-5-[3-(dimethylamino)propanoylamino]pentanoic acid
CID 87358436
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
CID 134198402
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 86675712
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
(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)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (CID 173485744) is (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is CC(C)[C@@H](C=O)N(C)CCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The InChIKey is FPPAWRSHMCZXGZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H41N3O7/c1-17(2)19(16-25)24(3)9-11-30-13-15-31-14-12-29-10-7-20(26)23-8-5-4-6-18(22)21(27)28/h16-19H,4-15,22H2,1-3H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
(2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 447.57 g/mol, XLogP of 0.28, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 173485744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).