(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid

C15H24N2O9 — CID 126702215

IUPAC(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
SMILESCCCCOC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H24N2O9/c1-2-3-8-26-14(24)10(5-7-12(20)21)17-15(25)16-9(13(22)23)4-6-11(18)19/h9-10H,2-8H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,16,17,25)/t9-,10-/m0/s1
InChIKeyZBRIRSXKQFCIAA-UWVGGRQHSA-N
MW376.36 g/mol
LogP0.18
Rot. Bonds13

About (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 126702215) has the molecular formula C15H24N2O9 and a molecular weight of 376.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID126702215
Molecular FormulaC15H24N2O9
Molecular Weight376.36 g/mol
Exact Mass376.15
IUPAC Name(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
SMILESCCCCOC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H24N2O9/c1-2-3-8-26-14(24)10(5-7-12(20)21)17-15(25)16-9(13(22)23)4-6-11(18)19/h9-10H,2-8H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,16,17,25)/t9-,10-/m0/s1
InChIKeyZBRIRSXKQFCIAA-UWVGGRQHSA-N
XLogP0.18
TPSA179.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 118070435
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
CID 71408409
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid (CID 126702215) is (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid is CCCCOC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is ZBRIRSXKQFCIAA-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H24N2O9/c1-2-3-8-26-14(24)10(5-7-12(20)21)17-15(25)16-9(13(22)23)4-6-11(18)19/h9-10H,2-8H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,16,17,25)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 376.36 g/mol, XLogP of 0.18, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 126702215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).