2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid

C19H32N4O10 — CID 58463544

IUPAC2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid
SMILESCC(C)(C(=O)OCCNC(=O)CCC(N)C(=O)O)C(=O)OCCNC(=O)CCC(N)C(=O)O
InChIInChI=1S/C19H32N4O10/c1-19(2,17(30)32-9-7-22-13(24)5-3-11(20)15(26)27)18(31)33-10-8-23-14(25)6-4-12(21)16(28)29/h11-12H,3-10,20-21H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
InChIKeyXBGWKDDKWURXJZ-UHFFFAOYSA-N
MW476.48 g/mol
LogP-2.28
Rot. Bonds16

About 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid

2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid (PubChem CID 58463544) has the molecular formula C19H32N4O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid
PubChem CID58463544
Molecular FormulaC19H32N4O10
Molecular Weight476.48 g/mol
Exact Mass476.21
IUPAC Name2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid
SMILESCC(C)(C(=O)OCCNC(=O)CCC(N)C(=O)O)C(=O)OCCNC(=O)CCC(N)C(=O)O
InChIInChI=1S/C19H32N4O10/c1-19(2,17(30)32-9-7-22-13(24)5-3-11(20)15(26)27)18(31)33-10-8-23-14(25)6-4-12(21)16(28)29/h11-12H,3-10,20-21H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
InChIKeyXBGWKDDKWURXJZ-UHFFFAOYSA-N
XLogP-2.28
TPSA237.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
2-[(4-amino-4-carboxybutanoyl)amino]ethylperoxy-hydroxy-oxoazanium
CID 123503201
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
(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
magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
CID 139643109
(2S)-2-amino-5-[[(2R)-2-carboxypropyl]amino]-5-oxopentanoic acid
CID 163083327
(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
CID 178180120
2-amino-5-[[3-[carboxy(methyl)amino]-3-oxopropyl]amino]-5-oxopentanoic acid
CID 173061748
(2S)-2-amino-5-[(4-formyloxy-3-methylbutyl)amino]-5-oxopentanoic acid
CID 139475162
(2S)-2-amino-4-(3,3-dimethylbutanoylamino)butanoic acid
CID 88580674
(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
CID 87358924
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid (CID 58463544) is 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid is CC(C)(C(=O)OCCNC(=O)CCC(N)C(=O)O)C(=O)OCCNC(=O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid?
The InChIKey is XBGWKDDKWURXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O10/c1-19(2,17(30)32-9-7-22-13(24)5-3-11(20)15(26)27)18(31)33-10-8-23-14(25)6-4-12(21)16(28)29/h11-12H,3-10,20-21H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29).
What are the key properties of 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid?
2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid has a molecular weight of 476.48 g/mol, XLogP of -2.28, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[3-[2-[(4-amino-4-carboxybutanoyl)amino]ethoxy]-2,2-dimethyl-3-oxopropanoyl]oxyethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 58463544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).