2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid

C15H24N4O8 — CID 170149546

IUPAC2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid
SMILESCCCNC(=O)CNC(=O)CNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O8/c1-2-5-16-12(22)7-18-13(23)8-17-10(20)4-3-9(15(26)27)19-11(21)6-14(24)25/h9H,2-8H2,1H3,(H,16,22)(H,17,20)(H,18,23)(H,19,21)(H,24,25)(H,26,27)
InChIKeyJKFLJPBKWRCWSX-UHFFFAOYSA-N
MW388.38 g/mol
LogP-2.43
Rot. Bonds13

About 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid

2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid (PubChem CID 170149546) has the molecular formula C15H24N4O8 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid
PubChem CID170149546
Molecular FormulaC15H24N4O8
Molecular Weight388.38 g/mol
Exact Mass388.16
IUPAC Name2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid
SMILESCCCNC(=O)CNC(=O)CNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O8/c1-2-5-16-12(22)7-18-13(23)8-17-10(20)4-3-9(15(26)27)19-11(21)6-14(24)25/h9H,2-8H2,1H3,(H,16,22)(H,17,20)(H,18,23)(H,19,21)(H,24,25)(H,26,27)
InChIKeyJKFLJPBKWRCWSX-UHFFFAOYSA-N
XLogP-2.43
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
2-(ethylamino)-5-oxo-5-(propylamino)pentanoic acid
CID 123367492
22-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-22-oxodocosanoic acid
CID 175629812
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990702
2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990623
(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
CID 61202686
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid
CID 170149544
2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]propanoic acid
CID 61201929

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid?
The IUPAC name of 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid (CID 170149546) is 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid?
The canonical SMILES for 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid is CCCNC(=O)CNC(=O)CNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid?
The InChIKey is JKFLJPBKWRCWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O8/c1-2-5-16-12(22)7-18-13(23)8-17-10(20)4-3-9(15(26)27)19-11(21)6-14(24)25/h9H,2-8H2,1H3,(H,16,22)(H,17,20)(H,18,23)(H,19,21)(H,24,25)(H,26,27).
What are the key properties of 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid?
2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid has a molecular weight of 388.38 g/mol, XLogP of -2.43, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyacetyl)amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]pentanoic acid is sourced from PubChem (CID 170149546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).